# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_210106d_0m
_database_code_depnum_ccdc_archive 'CCDC 2131088'
loop_
_audit_author_name
_audit_author_address
'LiangNeng Wang'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_210106d_0m          
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: This is due to the treatment of the disordered solvent by 
the SQUEEZE/PLATON routine.
;
_vrf_PLAT049_210106d_0m          
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9966 Check 
RESPONSE: This is due to the treatment of the disordered solvent by 
the SQUEEZE/PLATON routine.
;
_vrf_PLAT412_210106d_0m          
;
PROBLEM: Short Intra XH3 .. XHn     H14E     ..H19U     .       1.79 Ang.  
RESPONSE: This is due to the disorder of the related carbon atoms.
;
# end Validation Reply Form
_audit_creation_date             2021-11-16
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cl2 Co N4 O2'
_chemical_formula_sum            'C32 H44 Cl2 Co N4 O2'
_chemical_formula_weight         646.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   42.695(10)
_cell_length_b                   24.761(6)
_cell_length_c                   25.350(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.267(7)
_cell_angle_gamma                90
_cell_volume                     25854(11)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.94
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  0.2998
_exptl_absorpt_correction_T_min  0.1743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            133440
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.676
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                27353
_reflns_number_total             44861
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
; 
 Flack x determined using 9872 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.174(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2235
_refine_ls_number_reflns         44861
_refine_ls_number_restraints     3038
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1286P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2184
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, {H20J,H20K,H20L} of C20A, All C(H,H) groups, All C(H,H,H, 
  H) groups 
 At 1.5 times of: 
  {H31A,H31B,H31C} of C31F, {H32A,H32B,H32C} of C32F, {H30A,H30B,H30C} of 
  C30F, {H17P,H17Q,H17R} of C17C, {H18P,H18Q,H18R} of C18C, {H19P,H19Q,H19R} of 
  C19C, {H20M,H20N,H20O} of C20C, {H30M,H30N,H30O} of C30C, {H7CA,H7CB,H7CC} of 
  C7C, {H7AA,H7AB,H7AC} of C7A, {H31J,H31K,H31L} of C31A, {H32J,H32K,H32L} of 
  C32A, {H18M,H18N,H18O} of C18A, {H30J,H30K,H30L} of C30A, {H17M,H17N,H17O} of 
  C17A, {H19M,H19N,H19O} of C19A, {H18G,H18H,H18I} of C18D, {H19G,H19H,H19I} of 
  C19D, {H31M,H31N,H31O} of C31C, {H32M,H32N,H32O} of C32C, {H17G,H17H,H17I} of 
  C17D, {H7DA,H7DB,H7DC} of C7D, {H30D,H30E,H30F} of C30D, {H32D,H32E,H32F} of 
  C32D, {H20D,H20E,H20F} of C20D, {H38A,H38B,H38C} of C38, {H35A,H35B,H35C} of 
  C35, {H31D,H31E,H31F} of C31D, {H39A,H39B,H39C} of C39, {H7Ea,H7Eb,H7Ec} of 
  C7E, {H31G,H31H,H31I} of C31, {H19J,H19K,H19L} of C19, {H18J,H18K,H18L} of 
  C18, {H30G,H30H,H30I} of C30, {H32G,H32H,H32I} of C32, {H17J,H17K,H17L} of 
  C17, {H20G,H20H,H20I} of C20, {H7A,H7B,H7C} of C7, {H7FA,H7FB,H7FC} of C7F, 
  {H19D,H19E,H19F} of C19G, {H20A,H20B,H20C} of C20F, {H17A,H17B,H17C} of C17F, 
  {H18A,H18B,H18C} of C18F, {H17D,H17E,H17F} of C17G, {H19A,H19B,H19C} of C19F, 
  {H18D,H18E,H18F} of C18G, {H18s,H18t,H18u} of C18E, {H32p,H32q,H32r} of C32E, 
  {H31p,H31q,H31r} of C31E, {H30p,H30q,H30r} of C30E, {H19s,H19t,H19u} of C19E, 
  {H20p,H20q,H20r} of C20E, {H17s,H17t,H17u} of C17E 
2. Restrained distances 
 C18-C19 = C18-C17 = C17-C19 
 2.54 with sigma of 0.04 
 C17A-C16A = C19A-C16A = C18A-C16A = C16A-C13A 
 1.51 with sigma of 0.01 
 C6D-C5D = C5D-C4D = C3D-C4D 
 1.51 with sigma of 0.01 
 C6C-C1C = C6C-C5C = C5C-C4C = C4C-C3C = C3C-C2C = C2C-C1C 
 1.51 with sigma of 0.01 
 N1C-C1C = N2C-C6C 
 1.51 with sigma of 0.02 
 N4F-C22F = N3G-C9G 
 1.35 with sigma of 0.01 
 N2F-C21F = N2F-C6F = N2F-C20F 
 1.42 with sigma of 0.01 
 C4E-C3E = C5E-C4E = C6E-C5E = C6E-C1E = C2E-C1E = C3E-C2E 
 1.51 with sigma of 0.02 
 C38-C35 
 2.54 with sigma of 0.04 
 C39-C35 
 2.54 with sigma of 0.04 
 C38-C39 
 2.54 with sigma of 0.04 
 C30D-C31D \\sim C26D-C31D \\sim C31D-C32D 
 with sigma of 0.02 
 C26-C32 \\sim C26-C30 \\sim C26-C31 \\sim C32-C30 \\sim C32-C31 \\sim C30-C31 
 with sigma of 0.02 
 C16C-C13C \\sim C16C-C17C \\sim C16C-C18C \\sim C16C-C19C 
 with sigma of 0.01 
 C13C-C17C \\sim C17C-C19C 
 with sigma of 0.02 
 C29-C26 \\sim C29-C32 \\sim C29-C30 \\sim C29-C31 
 with sigma of 0.01 
 C29D-C30D \\sim C29D-C26D \\sim C29D-C31D \\sim C29D-C32D 
 with sigma of 0.01 
 C18D-C16D \\sim C38-C16D 
 with sigma of 0.02 
 C18D-C17D \\sim C18D-C13D \\sim C17D-C19D \\sim C17D-C13D 
 with sigma of 0.02 
 C29E-C26E \\sim C29E-C30E \\sim C29E-C31E \\sim C29E-C32E 
 with sigma of 0.01 
 C16D-C18D \\sim C16D-C17D \\sim C16D-C19D \\sim C16D-C13D 
 with sigma of 0.01 
 C26E-C30E \\sim C26E-C31E \\sim C26E-C32E \\sim C30E-C31E \\sim C30E-C32E 
\\sim C31E-C32E 
 with sigma of 0.02 
 C32F-C31F \\sim C31F-C30F 
 with sigma of 0.02 
 C16D-C17D \\sim C16D-C35 
 with sigma of 0.02 
 C29F-C32F \\sim C29F-C31F \\sim C29F-C30F \\sim C29F-C26F 
 with sigma of 0.01 
 C17F-C19F \\sim C17G-C19G 
 with sigma of 0.04 
 C16D-C19D \\sim C16D-C39 
 with sigma of 0.02 
 C16F-C19F \\sim C16G-C19G 
 with sigma of 0.02 
 C18F-C19F \\sim C18G-C19G 
 with sigma of 0.04 
 C13F-C19F \\sim C13G-C19G 
 with sigma of 0.04 
 C16-C18 \\sim C16-C19 \\sim C16-C17 \\sim C16-C13 
 with sigma of 0.01 
 C29E-C26E \\sim C29E-C30E \\sim C29E-C31E 
 with sigma of 0.01 
 C26E-C30E \\sim C26E-C31E \\sim C30E-C31E 
 with sigma of 0.02 
 C13F-C17F \\sim C13G-C17G 
 with sigma of 0.04 
 C16F-C17F \\sim C16G-C17G 
 with sigma of 0.02 
 C18F-C17F \\sim C18G-C17G 
 with sigma of 0.04 
 C16F-C18F \\sim C16F-C17F \\sim C16F-C13F \\sim C16F-C19F 
 with sigma of 0.01 
 C16E-C17E \\sim C16E-C18E \\sim C16E-C13E \\sim C16E-C19E 
 with sigma of 0.01 
 C17E-C13E \\sim C17E-C19E \\sim C18E-C13E 
 with sigma of 0.02 
 O1F-C9F \\sim O1G-C9G 
 with sigma of 0.02 
 O1F-C10F \\sim O1G-C10G 
 with sigma of 0.02 
 C9F-N3F \\sim C9G-N3G 
 with sigma of 0.02 
 C9F-C8F \\sim C9G-C8F 
 with sigma of 0.02 
 C16F-C18F \\sim C16G-C18G 
 with sigma of 0.02 
 Co1F-N3F \\sim Co1F-N3G 
 with sigma of 0.02 
 C14F-C10F \\sim C14G-C10G 
 with sigma of 0.04 
 C16F-C13F \\sim C16G-C13G 
 with sigma of 0.02 
 C13F-C11F \\sim C13G-C11G 
 with sigma of 0.04 
 C9F-C10F \\sim C9G-C10G 
 with sigma of 0.04 
 N3F-C12F \\sim N3G-C12G 
 with sigma of 0.04 
 C15F-C11F \\sim C15G-C11G 
 with sigma of 0.04 
 C9F-C11F \\sim C9G-C11G 
 with sigma of 0.04 
 C15F-C14F \\sim C15G-C14G 
 with sigma of 0.02 
 C15F-C10F \\sim C15G-C10G 
 with sigma of 0.02 
 N3F-C8F \\sim N3G-C8F 
 with sigma of 0.04 
 N3F-C10F \\sim N3G-C10G 
 with sigma of 0.04 
 C14F-C13F \\sim C14G-C13G 
 with sigma of 0.02 
 C15F-C13F \\sim C15G-C13G 
 with sigma of 0.04 
 C13F-C12F \\sim C13G-C12G 
 with sigma of 0.02 
 C14F-C12F \\sim C14G-C12G 
 with sigma of 0.04 
 C12F-C11F \\sim C12G-C11G 
 with sigma of 0.02 
 C13F-C18F \\sim C13G-C18G 
 with sigma of 0.04 
 C11F-C10F \\sim C11G-C10G 
 with sigma of 0.02 
 C12F-C10F \\sim C12G-C10G 
 with sigma of 0.04 
 C16F-C14F \\sim C16G-C14G 
 with sigma of 0.04 
 C16F-C12F \\sim C16G-C12G 
 with sigma of 0.04 
 Co1F-C9F \\sim Co1F-C9G 
 with sigma of 0.04 
 Co1F-C11F \\sim Co1F-C11G 
 with sigma of 0.04 
 O1F-N3F \\sim O1G-N3G 
 with sigma of 0.04 
 N3F-C11F \\sim N3G-C11G 
 with sigma of 0.02 
 O1F-C8F \\sim O1G-C8F 
 with sigma of 0.04 
 O1F-C15F \\sim O1G-C15G 
 with sigma of 0.04 
 O1F-C11F \\sim O1G-C11G 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(C16F) \\sim Ueq, Uanis(O1F) \\sim Ueq, Uanis(C9F) \\sim Ueq, Uanis(N3F) 
\\sim Ueq, Uanis(C15F) \\sim Ueq, Uanis(C14F) \\sim Ueq, Uanis(C13F) \\sim Ueq, 
Uanis(C12F) \\sim Ueq, Uanis(C11F) \\sim Ueq, Uanis(C10F) \\sim Ueq, 
Uanis(C18F) \\sim Ueq, Uanis(C17F) \\sim Ueq, Uanis(C19F) \\sim Ueq, Uanis(C9G) 
\\sim Ueq, Uanis(O1G) \\sim Ueq, Uanis(N3G) \\sim Ueq, Uanis(C10G) \\sim Ueq, 
Uanis(C11G) \\sim Ueq, Uanis(C12G) \\sim Ueq, Uanis(C13G) \\sim Ueq, 
Uanis(C14G) \\sim Ueq, Uanis(C15G) \\sim Ueq, Uanis(C16G) \\sim Ueq, 
Uanis(C17G) \\sim Ueq, Uanis(C18G) \\sim Ueq, Uanis(C19G) \\sim Ueq, Uanis(C16) 
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq, 
Uanis(C26E) \\sim Ueq, Uanis(C27E) \\sim Ueq, Uanis(C28E) \\sim Ueq, 
Uanis(C30E) \\sim Ueq, Uanis(C29E) \\sim Ueq, Uanis(C31E) \\sim Ueq, 
Uanis(C32E) \\sim Ueq, Uanis(C30D) \\sim Ueq, Uanis(C29D) \\sim Ueq, 
Uanis(C31D) \\sim Ueq, Uanis(C32D) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) 
\\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal 
atoms of 0.02 
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C39) 
\\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal 
atoms of 0.02 
Uanis(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C32F) \\sim Ueq, 
Uanis(C29F) \\sim Ueq, Uanis(C31F) \\sim Ueq, Uanis(C30F) \\sim Ueq, 
Uanis(C19C) \\sim Ueq, Uanis(C23F) \\sim Ueq, Uanis(C28F) \\sim Ueq, 
Uanis(C27F) \\sim Ueq, Uanis(C26F) \\sim Ueq, Uanis(C21F) \\sim Ueq, 
Uanis(C17E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C32) = Uanis(C31) 
4. Rigid body (RIGU) restrains 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
5. Others 
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)= 
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1) 
 Sof(C17D)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C18D)=Sof(H18G)=Sof(H18H)= 
 Sof(H18I)=Sof(C19D)=Sof(H19G)=Sof(H19H)=Sof(H19I)=FVAR(1) 
 Sof(H8FC)=Sof(H8FD)=Sof(C9G)=Sof(C10G)=Sof(C11G)=Sof(C12G)=Sof(H12G)= 
 Sof(C13G)=Sof(C14G)=Sof(H14G)=Sof(C15G)=Sof(H15G)=Sof(C16G)=Sof(C17G)= 
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18G)=Sof(H18D)=Sof(H18E)=Sof(H18F)= 
 Sof(C19G)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(N3G)=Sof(O1G)=1-FVAR(2) 
 Sof(H8FA)=Sof(H8FB)=Sof(C9F)=Sof(C15F)=Sof(H15F)=Sof(C14F)=Sof(H14F)= 
 Sof(C13F)=Sof(C12F)=Sof(H12F)=Sof(C11F)=Sof(C10F)=Sof(C16F)=Sof(C17F)= 
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18F)=Sof(H18A)=Sof(H18B)=Sof(H18C)= 
 Sof(C19F)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(N3F)=Sof(O1F)=FVAR(2) 
6.a Riding coordinates: 
 C7(H7A,H7B,H7C), C17(H17J,H17K,H17L), C18(H18J,H18K,H18L), C19(H19J,H19K, 
 H19L), C20(H20G,H20H,H20I), C30(H30G,H30H,H30I), C31(H31G,H31H,H31I), C32(H32G, 
 H32H,H32I), C7A(H7AA,H7AB,H7AC), C17A(H17M,H17N,H17O), C18A(H18M,H18N,H18O), 
 C19A(H19M,H19N,H19O), C20A(H20J,H20K,H20L), C30A(H30J,H30K,H30L), C31A(H31J, 
 H31K,H31L), C32A(H32J,H32K,H32L), C7C(H7CA,H7CB,H7CC), C17C(H17P,H17Q,H17R), 
 C18C(H18P,H18Q,H18R), C19C(H19P,H19Q,H19R), C20C(H20M,H20N,H20O), C30C(H30M, 
 H30N,H30O), C31C(H31M,H31N,H31O), C32C(H32M,H32N,H32O), C7D(H7DA,H7DB,H7DC), 
 C17D(H17G,H17H,H17I), C18D(H18G,H18H,H18I), C19D(H19G,H19H,H19I), C20D(H20D, 
 H20E,H20F), C30D(H30D,H30E,H30F), C31D(H31D,H31E,H31F), C32D(H32D,H32E,H32F), 
 C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C7E(H7Ea,H7Eb, 
 H7Ec), C17E(H17s,H17t,H17u), C18E(H18s,H18t,H18u), C20E(H20p,H20q,H20r), 
 C30E(H30p,H30q,H30r), C31E(H31p,H31q,H31r), C32E(H32p,H32q,H32r), C7F(H7FA, 
 H7FB,H7FC), C17F(H17A,H17B,H17C), C17G(H17D,H17E,H17F), C18F(H18A,H18B,H18C), 
 C18G(H18D,H18E,H18F), C19F(H19A,H19B,H19C), C19G(H19D,H19E,H19F), C20F(H20A, 
 H20B,H20C), C30F(H30A,H30B,H30C), C31F(H31A,H31B,H31C), C32F(H32A,H32B,H32C) 
6.b Ternary CH refined with riding coordinates: 
 C1(H1), C6(H6), C1A(H1A), C6A(H6A), C1C(H1C), C6C(H6C), C1D(H1D), C6D(H6D), 
 C1E(H1E), C6E(H6E), C1F(H1F), C6F(H6F) 
6.c Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C21(H21E, 
 H21F), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), 
 C8A(H8AA,H8AB), C21A(H21G,H21H), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA, 
 H4CB), C5C(H5CA,H5CB), C8C(H8CA,H8CB), C21C(H21I,H21J), C2D(H2DA,H2DB), 
 C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C8D(H8DA,H8DB), C21D(H21C, 
 H21D), C2E(H2Ea,H2Eb), C3E(H3Ea,H3Eb), C4E(H4Ea,H4Eb), C5E(H5Ea,H5Eb), 
 C8E(H8Ea,H8Eb), C21E(H21k,H21l), C2F(H2FA,H2FB), C3F(H3FA,H3FB), C4F(H4FA, 
 H4FB), C5F(H5FA,H5FB), C8F(H8FA,H8FB), C8F(H8FC,H8FD), C21F(H21A,H21B) 
6.d Aromatic/amide H refined with riding coordinates: 
 C12(H12), C14(H14), C15(H15), C28(H28), C27(H27), C25(H25), C15A(H15A), 
 C14A(H14A), C12A(H12A), C28A(H28A), C26A(H26A), C25A(H25A), C12C(H12C), 
 C14C(H14C), C15C(H15C), C25C(H25C), C27C(H27C), C28C(H28C), C12D(H12D), 
 C14D(H14D), C15D(H15D), C25D(H25D), C27D(H27D), C28D(H28D), C15E(H15E), 
 C14E(H14E), C12E(H12E), C25E(H25E), C27E(H27E), C28E(H28E), C12G(H12G), 
 C14G(H14G), C15F(H15F), C14F(H14F), C12F(H12F), C15G(H15G), C28F(H28F), 
 C27F(H27F), C25F(H25F) 
6.e Fitted hexagon refined as free rotating group: 
 C10(C11,C12,C13,C14,C15), C23(C28,C27,C26,C25,C24), C10A(C15A,C14A,C13A,C12A, 
 C11A), C24A(C23A,C28A,C27A,C26A,C25A), C10C(C11C,C12C,C13C,C14C,C15C), 
 C24D(C25D,C26D,C27D,C28D,C23D), C23E(C24E,C25E,C26E,C27E,C28E), C15F(C14F,C13F, 
 C12F,C11F,C10F), C23F(C28F,C27F,C26F,C25F,C24F), C11E(C10E,C15E,C14E,C13E,C12E) 
6.f Idealised Me refined as rotating group: 
 C19E(H19s,H19t,H19u) 
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.4569(2) 0.7604(4) 0.1621(4) 0.084(2) Uani 1 1 d . . . . .
H1 H 0.456728 0.731620 0.189697 0.100 Uiso 1 1 calc R U . . .
C2 C 0.4763(2) 0.7395(5) 0.1260(5) 0.101(3) Uani 1 1 d . . . . .
H2A H 0.498608 0.732377 0.148542 0.121 Uiso 1 1 calc R U . . .
H2B H 0.477652 0.768094 0.099383 0.121 Uiso 1 1 calc R U . . .
C3 C 0.4635(3) 0.6894(5) 0.0952(6) 0.111(3) Uani 1 1 d . . . . .
H3A H 0.464895 0.659042 0.121087 0.133 Uiso 1 1 calc R U . . .
H3B H 0.476957 0.680281 0.069997 0.133 Uiso 1 1 calc R U . . .
C4 C 0.4290(3) 0.6974(5) 0.0632(5) 0.106(3) Uani 1 1 d . . . . .
H4A H 0.428066 0.724719 0.034348 0.127 Uiso 1 1 calc R U . . .
H4B H 0.420349 0.663022 0.045130 0.127 Uiso 1 1 calc R U . . .
C5 C 0.4090(3) 0.7147(4) 0.0975(5) 0.091(3) Uani 1 1 d . . . . .
H5A H 0.408917 0.686198 0.124879 0.110 Uiso 1 1 calc R U . . .
H5B H 0.386450 0.719272 0.074865 0.110 Uiso 1 1 calc R U . . .
C6 C 0.4208(2) 0.7691(4) 0.1282(4) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.420518 0.797647 0.100185 0.096 Uiso 1 1 calc R U . . .
C7 C 0.4809(2) 0.8527(5) 0.1615(5) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.495637 0.836343 0.142276 0.142 Uiso 1 1 d R U . . .
H7B H 0.492467 0.880483 0.186706 0.142 Uiso 1 1 d R U . . .
H7C H 0.462457 0.869103 0.134866 0.142 Uiso 1 1 d R U . . .
C8 C 0.4961(2) 0.7973(5) 0.2398(5) 0.096(3) Uani 1 1 d . . . . .
H8A H 0.510595 0.828759 0.250745 0.115 Uiso 1 1 calc R U . . .
H8B H 0.508770 0.766899 0.230646 0.115 Uiso 1 1 calc R U . . .
C9 C 0.4812(2) 0.7818(4) 0.2843(4) 0.086(2) Uani 1 1 d . . . . .
C10 C 0.47756(14) 0.7468(3) 0.3604(3) 0.094(3) Uani 1 1 d G . . . .
C11 C 0.44832(15) 0.7719(3) 0.3353(2) 0.083(2) Uani 1 1 d G . . . .
C12 C 0.42312(13) 0.7720(3) 0.3606(3) 0.087(3) Uani 1 1 d G . . . .
H12 H 0.403133 0.789169 0.343419 0.105 Uiso 1 1 calc R U . . .
C13 C 0.42716(18) 0.7469(4) 0.4110(3) 0.122(4) Uani 1 1 d DG . . . .
C14 C 0.4564(2) 0.7218(4) 0.4361(3) 0.129(4) Uani 1 1 d G U . . .
H14 H 0.459163 0.704703 0.470577 0.155 Uiso 1 1 calc R U . . .
C15 C 0.48160(16) 0.7218(3) 0.4108(3) 0.114(3) Uani 1 1 d G U . . .
H15 H 0.501582 0.704607 0.427987 0.137 Uiso 1 1 calc R U . . .
C16 C 0.3982(3) 0.7562(5) 0.4377(5) 0.145(5) Uani 1 1 d D U . . .
C17 C 0.3655(4) 0.7373(10) 0.3987(8) 0.187(7) Uani 1 1 d D U . . .
H17J H 0.366525 0.744035 0.361108 0.280 Uiso 1 1 d R U . . .
H17K H 0.347945 0.758845 0.406388 0.280 Uiso 1 1 d R U . . .
H17L H 0.361265 0.698865 0.403108 0.280 Uiso 1 1 d R U . . .
C18 C 0.3932(4) 0.8175(6) 0.4472(7) 0.160(6) Uani 1 1 d D U . . .
H18J H 0.414081 0.836063 0.459693 0.240 Uiso 1 1 d R U . . .
H18K H 0.381061 0.821173 0.474893 0.240 Uiso 1 1 d R U . . .
H18L H 0.380671 0.833593 0.412761 0.240 Uiso 1 1 d R U . . .
C19 C 0.4052(6) 0.7283(9) 0.4943(7) 0.190(8) Uani 1 1 d D U . . .
H19J H 0.406569 0.689137 0.490063 0.286 Uiso 1 1 d R U . . .
H19K H 0.386039 0.737117 0.506963 0.286 Uiso 1 1 d R U . . .
H19L H 0.424779 0.741117 0.521193 0.286 Uiso 1 1 d R U . . .
C20 C 0.3871(2) 0.7437(4) 0.1928(4) 0.083(3) Uani 1 1 d . . . . .
H20G H 0.382781 0.711792 0.169029 0.125 Uiso 1 1 d R U . . .
H20H H 0.366961 0.755582 0.200699 0.125 Uiso 1 1 d R U . . .
H20I H 0.403151 0.734532 0.227039 0.125 Uiso 1 1 d R U . . .
C21 C 0.3721(2) 0.8186(4) 0.1308(4) 0.076(2) Uani 1 1 d . . . . .
H21E H 0.354625 0.818819 0.149800 0.092 Uiso 1 1 calc R U . . .
H21F H 0.363666 0.800932 0.094838 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3818(2) 0.8745(4) 0.1228(5) 0.087(3) Uani 1 1 d . . . . .
C23 C 0.38022(12) 0.9540(2) 0.0941(3) 0.087(3) Uani 1 1 d G . . . .
C28 C 0.37322(14) 1.0038(3) 0.0684(3) 0.113(4) Uani 1 1 d G . . . .
H28 H 0.353761 1.008476 0.040128 0.135 Uiso 1 1 calc R U . . .
C27 C 0.39468(16) 1.0466(2) 0.0839(3) 0.113(4) Uani 1 1 d G . . . .
H27 H 0.389895 1.080660 0.066282 0.136 Uiso 1 1 calc R U . . .
C26 C 0.42314(14) 1.03974(19) 0.1252(3) 0.095(3) Uani 1 1 d DG . . . .
C25 C 0.43015(11) 0.9900(2) 0.1509(3) 0.080(3) Uani 1 1 d G . . . .
H25 H 0.449599 0.985251 0.179171 0.096 Uiso 1 1 calc R U . . .
C24 C 0.40868(13) 0.94709(19) 0.1354(3) 0.080(2) Uani 1 1 d G . . . .
C29 C 0.4460(2) 1.0864(3) 0.1443(4) 0.108(3) Uani 1 1 d D . . . .
C30 C 0.4380(4) 1.1333(6) 0.1046(7) 0.188(8) Uani 1 1 d D U . . .
H30G H 0.439837 1.120314 0.069030 0.282 Uiso 1 1 d R U . . .
H30H H 0.415997 1.146665 0.101160 0.282 Uiso 1 1 d R U . . .
H30I H 0.453657 1.162565 0.117350 0.282 Uiso 1 1 d R U . . .
C31 C 0.4421(4) 1.1054(6) 0.1994(6) 0.157(4) Uani 1 1 d D U . . .
H31G H 0.419565 1.116773 0.194825 0.235 Uiso 1 1 d R U . . .
H31H H 0.456675 1.135923 0.212695 0.235 Uiso 1 1 d R U . . .
H31I H 0.447285 1.075813 0.225975 0.235 Uiso 1 1 d R U . . .
C32 C 0.4809(3) 1.0690(6) 0.1520(7) 0.157(4) Uani 1 1 d D U . . .
H32G H 0.485089 1.036190 0.174368 0.235 Uiso 1 1 d R U . . .
H32H H 0.494979 1.098161 0.170818 0.235 Uiso 1 1 d R U . . .
H32I H 0.485249 1.062051 0.116548 0.235 Uiso 1 1 d R U . . .
Cl1 Cl 0.38152(5) 0.86338(9) 0.25784(10) 0.0776(6) Uani 1 1 d . . . . .
Cl2 Cl 0.46258(5) 0.91863(10) 0.27209(12) 0.0922(7) Uani 1 1 d . . . . .
Co1 Co 0.42868(3) 0.84910(5) 0.22533(6) 0.0738(3) Uani 1 1 d . . . . .
N1 N 0.46879(16) 0.8108(3) 0.1932(4) 0.084(2) Uani 1 1 d . . . . .
N2 N 0.40010(16) 0.7878(3) 0.1634(3) 0.0760(18) Uani 1 1 d . . . . .
N3 N 0.45028(17) 0.7922(3) 0.2860(4) 0.082(2) Uani 1 1 d . . . . .
N4 N 0.40963(16) 0.8945(3) 0.1550(3) 0.0756(19) Uani 1 1 d . . . . .
O1 O 0.49906(16) 0.7536(3) 0.3288(3) 0.103(2) Uani 1 1 d . . . . .
O2 O 0.36313(15) 0.9069(2) 0.0865(3) 0.0852(17) Uani 1 1 d . . . . .
C1A C 0.4205(2) 0.4626(4) 0.3025(4) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.443793 0.457939 0.323041 0.097 Uiso 1 1 calc R U . . .
C2A C 0.4042(3) 0.4090(5) 0.3073(5) 0.102(3) Uani 1 1 d . . . . .
H2AA H 0.381743 0.409890 0.283449 0.123 Uiso 1 1 calc R U . . .
H2AB H 0.415983 0.379905 0.293795 0.123 Uiso 1 1 calc R U . . .
C3A C 0.4030(3) 0.3955(5) 0.3649(5) 0.114(3) Uani 1 1 d . . . . .
H3AA H 0.425358 0.390040 0.388265 0.136 Uiso 1 1 calc R U . . .
H3AB H 0.390800 0.361449 0.364747 0.136 Uiso 1 1 calc R U . . .
C4A C 0.3864(3) 0.4417(6) 0.3886(5) 0.111(3) Uani 1 1 d . . . . .
H4AA H 0.363972 0.447369 0.365799 0.133 Uiso 1 1 calc R U . . .
H4AB H 0.385543 0.432918 0.426330 0.133 Uiso 1 1 calc R U . . .
C5A C 0.4066(3) 0.4916(5) 0.3885(5) 0.108(3) Uani 1 1 d . . . . .
H5AA H 0.397740 0.521789 0.405689 0.130 Uiso 1 1 calc R U . . .
H5AB H 0.429143 0.484804 0.410459 0.130 Uiso 1 1 calc R U . . .
C6A C 0.4069(2) 0.5067(4) 0.3332(4) 0.082(2) Uani 1 1 d . . . . .
H6A H 0.383726 0.511835 0.312585 0.099 Uiso 1 1 calc R U . . .
C7A C 0.3892(2) 0.4681(4) 0.2053(4) 0.086(3) Uani 1 1 d . . . . .
H7AA H 0.385414 0.429051 0.201633 0.129 Uiso 1 1 d R U . . .
H7AB H 0.390074 0.483172 0.170023 0.129 Uiso 1 1 d R U . . .
H7AC H 0.371484 0.485152 0.217183 0.129 Uiso 1 1 d R U . . .
C8A C 0.44717(19) 0.4471(4) 0.2301(5) 0.087(3) Uani 1 1 d . . . . .
H8AA H 0.447895 0.409065 0.242407 0.104 Uiso 1 1 calc R U . . .
H8AB H 0.443299 0.447654 0.189857 0.104 Uiso 1 1 calc R U . . .
C9A C 0.4777(2) 0.4748(4) 0.2565(4) 0.077(2) Uani 1 1 d . . . . .
C10A C 0.52879(11) 0.48522(19) 0.2886(3) 0.089(3) Uani 1 1 d G . . . .
C15A C 0.56238(12) 0.4816(2) 0.3074(3) 0.097(3) Uani 1 1 d G . . . .
H15A H 0.572962 0.448204 0.305326 0.116 Uiso 1 1 calc R U . . .
C14A C 0.58049(9) 0.5268(3) 0.3293(4) 0.123(5) Uani 1 1 d G . . . .
H14A H 0.603443 0.524302 0.342144 0.147 Uiso 1 1 calc R U . . .
C13A C 0.56500(11) 0.5756(2) 0.3323(3) 0.094(3) Uani 1 1 d DG . . . .
C12A C 0.53142(11) 0.57927(18) 0.3135(3) 0.075(2) Uani 1 1 d G . . . .
H12A H 0.520835 0.612648 0.315520 0.090 Uiso 1 1 calc R U . . .
C11A C 0.51331(8) 0.5341(2) 0.2916(3) 0.073(2) Uani 1 1 d G . . . .
C16A C 0.5852(2) 0.6246(4) 0.3536(5) 0.107(3) Uani 1 1 d D . . . .
C17A C 0.6112(4) 0.6112(6) 0.4053(6) 0.149(5) Uani 1 1 d D U . . .
H17M H 0.602934 0.589550 0.431134 0.223 Uiso 1 1 d R U . . .
H17N H 0.619664 0.645541 0.422584 0.223 Uiso 1 1 d R U . . .
H17O H 0.628544 0.591480 0.395054 0.223 Uiso 1 1 d R U . . .
C18A C 0.5654(3) 0.6705(4) 0.3659(6) 0.110(4) Uani 1 1 d D . . . .
H18M H 0.549556 0.680847 0.331850 0.165 Uiso 1 1 d R U . . .
H18N H 0.579225 0.701587 0.380370 0.165 Uiso 1 1 d R U . . .
H18O H 0.553976 0.658767 0.392690 0.165 Uiso 1 1 d R U . . .
C19A C 0.6063(5) 0.6388(10) 0.3148(9) 0.189(8) Uani 1 1 d D U . . .
H19M H 0.613814 0.604724 0.302608 0.284 Uiso 1 1 d R U . . .
H19N H 0.625084 0.659744 0.335208 0.284 Uiso 1 1 d R U . . .
H19O H 0.594424 0.659564 0.282858 0.284 Uiso 1 1 d R U . . .
C20A C 0.4544(2) 0.5655(4) 0.3720(4) 0.084(3) Uani 1 1 d . . . . .
H20J H 0.470275 0.586510 0.358879 0.101 Uiso 1 1 d R U . . .
H20K H 0.463305 0.529700 0.383639 0.101 Uiso 1 1 d R U . . .
H20L H 0.449515 0.584220 0.402959 0.101 Uiso 1 1 d R U . . .
C21A C 0.4027(2) 0.6064(4) 0.3298(4) 0.078(2) Uani 1 1 d . . . . .
H21G H 0.390713 0.601691 0.358019 0.094 Uiso 1 1 calc R U . . .
H21H H 0.415965 0.639620 0.337964 0.094 Uiso 1 1 calc R U . . .
C22A C 0.3805(2) 0.6093(4) 0.2760(4) 0.077(2) Uani 1 1 d . . . . .
C24A C 0.33671(12) 0.6330(2) 0.21624(19) 0.074(2) Uani 1 1 d G . . . .
C23A C 0.35929(9) 0.6108(2) 0.1918(2) 0.0679(19) Uani 1 1 d G . . . .
C28A C 0.35226(11) 0.6071(2) 0.1351(2) 0.075(2) Uani 1 1 d G . . . .
H28A H 0.367689 0.591904 0.118428 0.090 Uiso 1 1 calc R U . . .
C27A C 0.32264(13) 0.6257(2) 0.10298(19) 0.077(2) Uani 1 1 d G . . . .
C26A C 0.30006(10) 0.6479(2) 0.1274(2) 0.081(2) Uani 1 1 d G . . . .
H26A H 0.279812 0.660576 0.105461 0.098 Uiso 1 1 calc R U . . .
C25A C 0.30709(11) 0.6516(2) 0.1841(2) 0.079(2) Uani 1 1 d G . . . .
H25A H 0.291657 0.666767 0.200790 0.095 Uiso 1 1 calc R U . . .
C29A C 0.3130(3) 0.6273(4) 0.0387(5) 0.093(3) Uani 1 1 d . . . . .
C30A C 0.2845(3) 0.5876(5) 0.0177(5) 0.098(3) Uani 1 1 d . . . . .
H30J H 0.292980 0.550974 0.016419 0.147 Uiso 1 1 d R U . . .
H30K H 0.272350 0.598624 -0.019091 0.147 Uiso 1 1 d R U . . .
H30L H 0.270130 0.588194 0.042139 0.147 Uiso 1 1 d R U . . .
C31A C 0.3052(4) 0.6840(4) 0.0205(5) 0.130(5) Uani 1 1 d . . . . .
H31J H 0.283322 0.693956 0.022690 0.195 Uiso 1 1 d R U . . .
H31K H 0.306352 0.686906 -0.017480 0.195 Uiso 1 1 d R U . . .
H31L H 0.321122 0.708366 0.043590 0.195 Uiso 1 1 d R U . . .
C32A C 0.3414(3) 0.6078(5) 0.0182(5) 0.101(3) Uani 1 1 d . . . . .
H32J H 0.358803 0.634817 0.027566 0.152 Uiso 1 1 d R U . . .
H32K H 0.335043 0.602277 -0.021504 0.152 Uiso 1 1 d R U . . .
H32L H 0.349203 0.573657 0.036496 0.152 Uiso 1 1 d R U . . .
Cl0B Cl 0.45729(5) 0.65183(9) 0.26467(11) 0.0807(6) Uani 1 1 d . . . . .
Cl0D Cl 0.43405(5) 0.55893(10) 0.15037(10) 0.0848(6) Uani 1 1 d . . . . .
Co1A Co 0.43440(3) 0.56640(5) 0.24433(5) 0.0692(3) Uani 1 1 d . . . . .
N1A N 0.42078(16) 0.4776(3) 0.2470(3) 0.0715(17) Uani 1 1 d . . . . .
N2A N 0.42365(16) 0.5584(3) 0.3282(3) 0.0720(17) Uani 1 1 d . . . . .
N3A N 0.47995(16) 0.5258(3) 0.2688(3) 0.0741(19) Uani 1 1 d . . . . .
N4A N 0.38582(15) 0.5968(3) 0.2308(3) 0.0687(17) Uani 1 1 d . . . . .
O1A O 0.50649(13) 0.4478(2) 0.2657(3) 0.090(2) Uani 1 1 d . . . . .
O2A O 0.34987(11) 0.6348(2) 0.2699(3) 0.0683(14) Uani 1 1 d . . . . .
C1C C 0.3663(2) 0.0251(5) 0.3042(6) 0.119(3) Uani 1 1 d D . . . .
H1C H 0.363181 0.056026 0.327644 0.143 Uiso 1 1 calc R U . . .
C2C C 0.4026(2) 0.0180(6) 0.3095(6) 0.139(5) Uani 1 1 d D . . . .
H2CA H 0.405040 -0.012684 0.285840 0.167 Uiso 1 1 calc R U . . .
H2CB H 0.410180 0.050736 0.294126 0.167 Uiso 1 1 calc R U . . .
C3C C 0.4252(3) 0.0084(6) 0.3652(6) 0.141(5) Uani 1 1 d D . . . .
H3CA H 0.424682 0.039322 0.389695 0.169 Uiso 1 1 calc R U . . .
H3CB H 0.447791 0.003624 0.362523 0.169 Uiso 1 1 calc R U . . .
C4C C 0.4134(2) -0.0425(7) 0.3870(6) 0.138(5) Uani 1 1 d D . . . .
H4CA H 0.425814 -0.047868 0.425586 0.166 Uiso 1 1 calc R U . . .
H4CB H 0.417565 -0.073913 0.365685 0.166 Uiso 1 1 calc R U . . .
C5C C 0.3774(2) -0.0396(5) 0.3837(5) 0.116(4) Uani 1 1 d D . . . .
H5CA H 0.370436 -0.074561 0.395786 0.139 Uiso 1 1 calc R U . . .
H5CB H 0.373890 -0.011468 0.409394 0.139 Uiso 1 1 calc R U . . .
C6C C 0.3561(2) -0.0268(4) 0.3270(5) 0.105(3) Uani 1 1 d D . . . .
H6C H 0.359596 -0.056663 0.302572 0.126 Uiso 1 1 calc R U . . .
C7C C 0.3580(3) 0.0027(4) 0.2062(6) 0.108(3) Uani 1 1 d . . . . .
H7CA H 0.343893 0.009188 0.169453 0.162 Uiso 1 1 d R U . . .
H7CB H 0.357523 -0.035672 0.215173 0.162 Uiso 1 1 d R U . . .
H7CC H 0.380253 0.013448 0.207423 0.162 Uiso 1 1 d R U . . .
C8C C 0.3477(3) 0.0922(4) 0.2351(7) 0.122(4) Uani 1 1 d . . . . .
H8CA H 0.341271 0.098868 0.195136 0.146 Uiso 1 1 calc R U . . .
H8CB H 0.369853 0.106509 0.250411 0.146 Uiso 1 1 calc R U . . .
C9C C 0.3240(3) 0.1189(4) 0.2619(6) 0.104(3) Uani 1 1 d . . . . .
C10C C 0.29978(14) 0.1834(2) 0.2905(3) 0.097(3) Uani 1 1 d G . . . .
C11C C 0.28328(15) 0.13534(18) 0.2924(3) 0.082(2) Uani 1 1 d G . . . .
C12C C 0.25473(15) 0.13553(19) 0.3090(3) 0.088(3) Uani 1 1 d G . . . .
H12C H 0.243457 0.102680 0.310251 0.106 Uiso 1 1 calc R U . . .
C13C C 0.24267(15) 0.1838(2) 0.3237(3) 0.090(3) Uani 1 1 d DG . . . .
C14C C 0.25916(19) 0.23184(19) 0.3218(4) 0.120(4) Uani 1 1 d G . . . .
H14C H 0.250916 0.264821 0.331813 0.144 Uiso 1 1 calc R U . . .
C15C C 0.28771(19) 0.23166(19) 0.3052(4) 0.118(4) Uani 1 1 d G . . . .
H15C H 0.298986 0.264508 0.303936 0.141 Uiso 1 1 calc R U . . .
C16C C 0.2119(3) 0.1874(4) 0.3430(5) 0.125(4) Uani 1 1 d D . . . .
C17C C 0.1985(5) 0.1314(5) 0.3467(9) 0.168(7) Uani 1 1 d D . . . .
H17P H 0.192135 0.117452 0.309170 0.253 Uiso 1 1 d R U . . .
H17Q H 0.214465 0.107142 0.369740 0.253 Uiso 1 1 d R U . . .
H17R H 0.179255 0.133582 0.360900 0.253 Uiso 1 1 d R U . . .
C18C C 0.1864(4) 0.2202(7) 0.3028(8) 0.167(6) Uani 1 1 d D . . . .
H18P H 0.186036 0.257131 0.316543 0.251 Uiso 1 1 d R U . . .
H18Q H 0.165026 0.203571 0.298223 0.251 Uiso 1 1 d R U . . .
H18R H 0.191766 0.221021 0.267573 0.251 Uiso 1 1 d R U . . .
C19C C 0.2167(6) 0.2159(9) 0.3978(8) 0.210(9) Uani 1 1 d D U . . .
H19P H 0.240315 0.217097 0.412330 0.315 Uiso 1 1 d R U . . .
H19Q H 0.207205 0.194867 0.422501 0.315 Uiso 1 1 d R U . . .
H19R H 0.207955 0.252677 0.394691 0.315 Uiso 1 1 d R U . . .
C20C C 0.3121(3) 0.0047(5) 0.3689(6) 0.118(4) Uani 1 1 d . . . . .
H20M H 0.317196 -0.017829 0.401854 0.177 Uiso 1 1 d R U . . .
H20N H 0.289176 0.015301 0.359944 0.177 Uiso 1 1 d R U . . .
H20O H 0.325746 0.037161 0.375544 0.177 Uiso 1 1 d R U . . .
C21C C 0.3069(3) -0.0799(4) 0.3180(4) 0.089(3) Uani 1 1 d . . . . .
H21I H 0.322356 -0.104091 0.343198 0.107 Uiso 1 1 calc R U . . .
H21J H 0.286152 -0.080151 0.328457 0.107 Uiso 1 1 calc R U . . .
C22C C 0.3018(2) -0.0984(4) 0.2630(5) 0.080(2) Uani 1 1 d . . . . .
C23C C 0.29692(19) -0.1543(3) 0.1950(4) 0.071(2) Uani 1 1 d . . . . .
C24C C 0.29318(18) -0.1026(3) 0.1772(4) 0.0677(19) Uani 1 1 d . . . . .
C25C C 0.2855(2) -0.0932(4) 0.1208(5) 0.082(2) Uani 1 1 d . . . . .
H25C H 0.283073 -0.057295 0.107008 0.099 Uiso 1 1 calc R U . . .
C26C C 0.28143(19) -0.1380(4) 0.0841(4) 0.083(2) Uani 1 1 d . . . . .
C27C C 0.28546(18) -0.1883(4) 0.1058(4) 0.076(2) Uani 1 1 d . . . . .
H27C H 0.282851 -0.218159 0.081433 0.091 Uiso 1 1 calc R U . . .
C28C C 0.29342(18) -0.1992(4) 0.1633(4) 0.075(2) Uani 1 1 d . . . . .
H28C H 0.296030 -0.234753 0.177917 0.090 Uiso 1 1 calc R U . . .
C29C C 0.27145(19) -0.1316(4) 0.0220(4) 0.085(2) Uani 1 1 d . . . . .
C30C C 0.2974(2) -0.1559(4) -0.0049(5) 0.088(3) Uani 1 1 d . . . . .
H30M H 0.319127 -0.147727 0.018296 0.132 Uiso 1 1 d R U . . .
H30N H 0.294637 -0.139007 -0.040814 0.132 Uiso 1 1 d R U . . .
H30O H 0.294757 -0.195047 -0.009314 0.132 Uiso 1 1 d R U . . .
C31C C 0.2390(2) -0.1610(6) -0.0055(6) 0.125(4) Uani 1 1 d . . . . .
H31M H 0.238262 -0.197008 0.010365 0.188 Uiso 1 1 d R U . . .
H31N H 0.237552 -0.164508 -0.044525 0.188 Uiso 1 1 d R U . . .
H31O H 0.220692 -0.139478 -0.000685 0.188 Uiso 1 1 d R U . . .
C32C C 0.2687(3) -0.0713(5) 0.0057(6) 0.118(4) Uani 1 1 d . . . . .
H32M H 0.251023 -0.053386 0.017038 0.176 Uiso 1 1 d R U . . .
H32N H 0.264563 -0.068996 -0.034132 0.176 Uiso 1 1 d R U . . .
H32O H 0.289303 -0.053386 0.023068 0.176 Uiso 1 1 d R U . . .
Cl1C Cl 0.24355(6) 0.00207(9) 0.26315(12) 0.0904(7) Uani 1 1 d . . . . .
Cl2C Cl 0.27791(6) 0.04619(10) 0.14991(13) 0.0983(8) Uani 1 1 d . . . . .
Co1C Co 0.29461(3) 0.01613(5) 0.24214(7) 0.0864(4) Uani 1 1 d . . . . .
N1C N 0.34655(19) 0.0349(3) 0.2463(5) 0.107(3) Uani 1 1 d D . . . .
N2C N 0.3200(2) -0.0251(3) 0.3220(4) 0.099(3) Uani 1 1 d D . . . .
N3C N 0.29937(18) 0.0942(3) 0.2725(4) 0.094(3) Uani 1 1 d . . . . .
N4C N 0.29727(17) -0.0689(3) 0.2208(4) 0.0767(18) Uani 1 1 d . . . . .
O1C O 0.32612(18) 0.1725(3) 0.2701(4) 0.115(3) Uani 1 1 d . . . . .
O2C O 0.30205(13) -0.1517(2) 0.2522(3) 0.0759(15) Uani 1 1 d . . . . .
C1D C 0.3579(3) 0.1730(4) 0.6688(4) 0.086(2) Uani 1 1 d . . . . .
H1D H 0.349207 0.199572 0.691112 0.103 Uiso 1 1 calc R U . . .
C2D C 0.3498(4) 0.1949(6) 0.6087(5) 0.133(5) Uani 1 1 d . . . . .
H2DA H 0.326278 0.201715 0.594509 0.160 Uiso 1 1 calc R U . . .
H2DB H 0.356681 0.168730 0.584404 0.160 Uiso 1 1 calc R U . . .
C3D C 0.3707(4) 0.2520(7) 0.6127(6) 0.154(6) Uani 1 1 d D . . . .
H3DA H 0.366015 0.268611 0.575955 0.185 Uiso 1 1 calc R U . . .
H3DB H 0.363303 0.277373 0.637118 0.185 Uiso 1 1 calc R U . . .
C4D C 0.4070(4) 0.2438(7) 0.6341(6) 0.162(7) Uani 1 1 d D . . . .
H4DA H 0.418706 0.278392 0.635020 0.194 Uiso 1 1 calc R U . . .
H4DB H 0.414996 0.217860 0.610889 0.194 Uiso 1 1 calc R U . . .
C5D C 0.4116(3) 0.2213(4) 0.6917(5) 0.112(4) Uani 1 1 d D . . . .
H5DA H 0.434952 0.214792 0.708355 0.135 Uiso 1 1 calc R U . . .
H5DB H 0.404129 0.248571 0.714367 0.135 Uiso 1 1 calc R U . . .
C6D C 0.3930(3) 0.1691(4) 0.6924(4) 0.092(3) Uani 1 1 d D . . . .
H6D H 0.401282 0.142700 0.669413 0.111 Uiso 1 1 calc R U . . .
C7D C 0.3428(3) 0.0829(5) 0.6249(4) 0.097(3) Uani 1 1 d . . . . .
H7DA H 0.364228 0.085275 0.617679 0.145 Uiso 1 1 d R U . . .
H7DB H 0.326018 0.092045 0.591619 0.145 Uiso 1 1 d R U . . .
H7DC H 0.339308 0.046085 0.636289 0.145 Uiso 1 1 d R U . . .
C8D C 0.3063(2) 0.1322(4) 0.6703(4) 0.083(2) Uani 1 1 d . . . . .
H8DA H 0.296942 0.160801 0.643460 0.099 Uiso 1 1 calc R U . . .
H8DB H 0.293181 0.098962 0.660354 0.099 Uiso 1 1 calc R U . . .
C9D C 0.3068(2) 0.1494(3) 0.7254(4) 0.073(2) Uani 1 1 d . . . . .
C10D C 0.28845(18) 0.1823(3) 0.7901(4) 0.071(2) Uani 1 1 d . . . . .
C11D C 0.31585(18) 0.1561(3) 0.8120(4) 0.069(2) Uani 1 1 d . . . . .
C12D C 0.3288(2) 0.1532(4) 0.8678(4) 0.081(2) Uani 1 1 d . . . . .
H12D H 0.348247 0.133827 0.883065 0.097 Uiso 1 1 calc R U . . .
C13D C 0.3125(2) 0.1794(4) 0.9010(4) 0.090(3) Uani 1 1 d D . . . .
C14D C 0.2829(2) 0.2062(4) 0.8752(5) 0.085(3) Uani 1 1 d . . . . .
H14D H 0.271546 0.224006 0.897752 0.102 Uiso 1 1 calc R U . . .
C15D C 0.2704(2) 0.2077(4) 0.8221(5) 0.081(2) Uani 1 1 d . . . . .
H15D H 0.250280 0.225018 0.806086 0.098 Uiso 1 1 calc R U . . .
C16D C 0.3224(2) 0.1791(4) 0.9629(4) 0.110(3) Uani 1 1 d D . . . .
C17D C 0.3568(3) 0.1570(8) 0.9840(6) 0.103(5) Uani 0.79(2) 1 d D . P A 1
H17G H 0.355915 0.118481 0.974864 0.154 Uiso 0.79(2) 1 d R U P A 1
H17H H 0.364125 0.161421 1.023742 0.154 Uiso 0.79(2) 1 d R U P A 1
H17I H 0.371945 0.175291 0.966864 0.154 Uiso 0.79(2) 1 d R U P A 1
C18D C 0.2981(5) 0.1480(10) 0.9854(8) 0.164(9) Uani 0.79(2) 1 d D . P A 1
H18G H 0.277858 0.168455 0.980008 0.246 Uiso 0.79(2) 1 d R U P A 1
H18H H 0.306898 0.140075 1.024358 0.246 Uiso 0.79(2) 1 d R U P A 1
H18I H 0.293798 0.114135 0.964788 0.246 Uiso 0.79(2) 1 d R U P A 1
C19D C 0.3237(5) 0.2380(6) 0.9836(8) 0.129(7) Uani 0.79(2) 1 d D . P A 1
H19G H 0.338605 0.258155 0.967301 0.194 Uiso 0.79(2) 1 d R U P A 1
H19H H 0.331665 0.239405 1.023592 0.194 Uiso 0.79(2) 1 d R U P A 1
H19I H 0.302065 0.254155 0.972201 0.194 Uiso 0.79(2) 1 d R U P A 1
C20D C 0.3993(2) 0.1879(4) 0.7924(5) 0.086(3) Uani 1 1 d . . . . .
H20D H 0.378075 0.205755 0.780604 0.130 Uiso 1 1 d R U . . .
H20E H 0.416535 0.214425 0.794244 0.130 Uiso 1 1 d R U . . .
H20F H 0.401725 0.171875 0.828684 0.130 Uiso 1 1 d R U . . .
C21D C 0.4318(2) 0.1185(4) 0.7647(5) 0.081(2) Uani 1 1 d . . . . .
H21C H 0.440051 0.115973 0.804968 0.097 Uiso 1 1 calc R U . . .
H21D H 0.447623 0.139494 0.750594 0.097 Uiso 1 1 calc R U . . .
C22D C 0.42792(19) 0.0635(4) 0.7402(4) 0.073(2) Uani 1 1 d . . . . .
C24D C 0.40655(11) -0.0086(2) 0.7029(3) 0.071(2) Uani 1 1 d G . . . .
C25D C 0.38666(9) -0.0519(2) 0.6810(3) 0.091(3) Uani 1 1 d G . . . .
H25D H 0.364095 -0.050530 0.678641 0.109 Uiso 1 1 calc R U . . .
C26D C 0.39980(13) -0.0973(2) 0.6627(4) 0.123(5) Uani 1 1 d DG . . . .
C27D C 0.43282(14) -0.0994(3) 0.6662(4) 0.145(6) Uani 1 1 d G . . . .
H27D H 0.441800 -0.130431 0.653684 0.174 Uiso 1 1 calc R U . . .
C28D C 0.45271(10) -0.0560(3) 0.6881(4) 0.125(5) Uani 1 1 d G . . . .
H28D H 0.475274 -0.057452 0.690466 0.149 Uiso 1 1 calc R U . . .
C23D C 0.43957(11) -0.0106(3) 0.7064(3) 0.098(3) Uani 1 1 d G . . . .
C29D C 0.3787(2) -0.1412(4) 0.6311(5) 0.127(4) Uani 1 1 d D U . . .
C30D C 0.3458(3) -0.1407(6) 0.6422(6) 0.131(4) Uani 1 1 d D U . . .
H30D H 0.347003 -0.154438 0.678932 0.196 Uiso 1 1 d R U . . .
H30E H 0.331272 -0.163678 0.614952 0.196 Uiso 1 1 d R U . . .
H30F H 0.337323 -0.103678 0.638862 0.196 Uiso 1 1 d R U . . .
C31D C 0.3951(5) -0.1947(6) 0.6471(9) 0.214(9) Uani 1 1 d D U . . .
H31D H 0.415513 -0.195999 0.636299 0.322 Uiso 1 1 d R U . . .
H31E H 0.381203 -0.224869 0.630149 0.322 Uiso 1 1 d R U . . .
H31F H 0.399743 -0.197399 0.686919 0.322 Uiso 1 1 d R U . . .
C32D C 0.3740(6) -0.1335(9) 0.5705(6) 0.199(8) Uani 1 1 d D U . . .
H32D H 0.374204 -0.095775 0.559041 0.299 Uiso 1 1 d R U . . .
H32E H 0.353004 -0.149855 0.552651 0.299 Uiso 1 1 d R U . . .
H32F H 0.391343 -0.153375 0.560091 0.299 Uiso 1 1 d R U . . .
C35 C 0.3600(6) 0.180(2) 0.975(3) 0.085(12) Uani 0.21(2) 1 d D U P A 2
H35A H 0.367779 0.146454 0.994317 0.127 Uiso 0.21(2) 1 d R U P A 2
H35B H 0.366229 0.210614 1.000847 0.127 Uiso 0.21(2) 1 d R U P A 2
H35C H 0.369629 0.185084 0.944627 0.127 Uiso 0.21(2) 1 d R U P A 2
C38 C 0.3180(11) 0.1164(11) 0.9778(18) 0.089(11) Uani 0.21(2) 1 d D U P A 2
H38A H 0.309667 0.113366 1.010170 0.133 Uiso 0.21(2) 1 d R U P A 2
H38B H 0.338917 0.097686 0.984510 0.133 Uiso 0.21(2) 1 d R U P A 2
H38C H 0.302547 0.100016 0.946330 0.133 Uiso 0.21(2) 1 d R U P A 2
C39 C 0.3092(10) 0.2085(18) 1.0067(17) 0.084(12) Uani 0.21(2) 1 d D U P A 2
H39A H 0.305382 0.246396 0.995696 0.126 Uiso 0.21(2) 1 d R U P A 2
H39B H 0.324412 0.206596 1.043116 0.126 Uiso 0.21(2) 1 d R U P A 2
H39C H 0.288632 0.191506 1.007536 0.126 Uiso 0.21(2) 1 d R U P A 2
Cl1D Cl 0.38968(5) 0.06304(10) 0.84558(9) 0.0769(6) Uani 1 1 d . . . . .
Cl2D Cl 0.32593(5) 0.01187(9) 0.72970(10) 0.0747(6) Uani 1 1 d . . . . .
Co1D Co 0.36376(3) 0.08423(5) 0.75232(5) 0.0647(3) Uani 1 1 d . . . . .
N1D N 0.34189(17) 0.1216(3) 0.6713(3) 0.0734(17) Uani 1 1 d . . . . .
N2D N 0.40052(17) 0.1450(3) 0.7503(3) 0.0718(17) Uani 1 1 d . . . . .
N3D N 0.32777(16) 0.1353(3) 0.7695(3) 0.0715(18) Uani 1 1 d . . . . .
N4D N 0.39994(16) 0.0407(3) 0.7236(3) 0.0692(17) Uani 1 1 d . . . . .
O1D O 0.28005(13) 0.1770(2) 0.7334(3) 0.0739(15) Uani 1 1 d . . . . .
O2D O 0.45352(14) 0.0375(3) 0.7294(3) 0.105(2) Uani 1 1 d . . . . .
C1E C 0.6737(2) 0.4190(4) 0.1403(5) 0.094(3) Uani 1 1 d D . . . .
H1E H 0.653719 0.411252 0.110374 0.113 Uiso 1 1 calc R U . . .
C2E C 0.6996(3) 0.4341(6) 0.1126(6) 0.123(4) Uani 1 1 d D . . . .
H2EA H 0.701771 0.404922 0.087077 0.147 Uiso 1 1 calc R U . . .
H2EB H 0.720659 0.437698 0.140438 0.147 Uiso 1 1 calc R U . . .
C3E C 0.6917(4) 0.4870(7) 0.0811(8) 0.159(6) Uani 1 1 d D . . . .
H3EA H 0.709833 0.496961 0.065407 0.191 Uiso 1 1 calc R U . . .
H3EB H 0.671934 0.482359 0.050542 0.191 Uiso 1 1 calc R U . . .
C4E C 0.6864(3) 0.5304(7) 0.1175(7) 0.147(6) Uani 1 1 d D . . . .
H4EA H 0.681311 0.564354 0.096387 0.176 Uiso 1 1 calc R U . . .
H4EB H 0.706598 0.536116 0.146857 0.176 Uiso 1 1 calc R U . . .
C5E C 0.6594(3) 0.5172(5) 0.1424(5) 0.103(3) Uani 1 1 d D . . . .
H5EA H 0.639013 0.514143 0.112929 0.123 Uiso 1 1 calc R U . . .
H5EB H 0.656810 0.547404 0.166495 0.123 Uiso 1 1 calc R U . . .
C6E C 0.6646(2) 0.4660(4) 0.1749(5) 0.089(3) Uani 1 1 d D . . . .
H6E H 0.684615 0.472444 0.205245 0.106 Uiso 1 1 calc R U . . .
C7E C 0.71475(19) 0.3652(4) 0.2056(4) 0.082(3) Uani 1 1 d . . . . .
H7EA H 0.728580 0.373414 0.181319 0.124 Uiso 1 1 d R U . . .
H7EB H 0.719060 0.328284 0.219539 0.124 Uiso 1 1 d R U . . .
H7EC H 0.719490 0.390654 0.236319 0.124 Uiso 1 1 d R U . . .
C8E C 0.6725(2) 0.3211(4) 0.1417(5) 0.090(3) Uani 1 1 d . . . . .
H8EA H 0.683167 0.289239 0.162478 0.108 Uiso 1 1 calc R U . . .
H8EB H 0.680138 0.324545 0.108220 0.108 Uiso 1 1 calc R U . . .
C9E C 0.6362(2) 0.3141(4) 0.1267(5) 0.088(3) Uani 1 1 d . . . . .
C10E C 0.59033(13) 0.2790(3) 0.0928(3) 0.113(4) Uani 1 1 d G . . . .
C15E C 0.56289(17) 0.2527(4) 0.0618(3) 0.148(6) Uani 1 1 d G . . . .
H15E H 0.564183 0.231445 0.031198 0.177 Uiso 1 1 calc R U . . .
C14E C 0.53356(13) 0.2573(4) 0.0755(4) 0.152(5) Uani 1 1 d G . . . .
H14E H 0.514804 0.239331 0.054291 0.182 Uiso 1 1 calc R U . . .
C13E C 0.53167(12) 0.2884(3) 0.1202(4) 0.120(4) Uani 1 1 d DG . . . .
C12E C 0.55911(15) 0.3147(3) 0.1513(3) 0.118(4) Uani 1 1 d G . . . .
H12E H 0.557821 0.335966 0.181846 0.141 Uiso 1 1 calc R U . . .
C11E C 0.58844(11) 0.3101(3) 0.1375(3) 0.094(3) Uani 1 1 d G . . . .
C16E C 0.49955(19) 0.2912(4) 0.1355(5) 0.125(4) Uani 1 1 d D . . . .
C17E C 0.4922(3) 0.3496(5) 0.1482(8) 0.146(5) Uani 1 1 d D U . . .
H17S H 0.492347 0.352610 0.186820 0.219 Uiso 1 1 d R U . . .
H17T H 0.471197 0.361550 0.125210 0.219 Uiso 1 1 d R U . . .
H17U H 0.509487 0.372310 0.141150 0.219 Uiso 1 1 d R U . . .
C18E C 0.5018(4) 0.2485(6) 0.1809(6) 0.141(5) Uani 1 1 d D . . . .
H18S H 0.513979 0.217016 0.173641 0.211 Uiso 1 1 d R U . . .
H18T H 0.479759 0.237476 0.180691 0.211 Uiso 1 1 d R U . . .
H18U H 0.512749 0.263626 0.216771 0.211 Uiso 1 1 d R U . . .
C19E C 0.4718(3) 0.2729(7) 0.0854(6) 0.152(6) Uani 1 1 d D . . . .
H19S H 0.469297 0.299782 0.056185 0.228 Uiso 1 1 d R U . . .
H19T H 0.451577 0.270192 0.096455 0.228 Uiso 1 1 d R U . . .
H19U H 0.476957 0.237712 0.072005 0.228 Uiso 1 1 d R U . . .
C20E C 0.6060(2) 0.4568(4) 0.1659(5) 0.093(3) Uani 1 1 d . . . . .
H20P H 0.604653 0.486805 0.140213 0.140 Uiso 1 1 d R U . . .
H20Q H 0.591213 0.463235 0.188833 0.140 Uiso 1 1 d R U . . .
H20R H 0.600043 0.423055 0.145453 0.140 Uiso 1 1 d R U . . .
C21E C 0.6423(3) 0.4856(4) 0.2494(5) 0.109(3) Uani 1 1 d . . . . .
H21K H 0.621427 0.486124 0.259599 0.131 Uiso 1 1 calc R U . . .
H21L H 0.647565 0.523042 0.241042 0.131 Uiso 1 1 calc R U . . .
C22E C 0.6682(3) 0.4639(4) 0.2950(5) 0.102(3) Uani 1 1 d . . . . .
C23E C 0.7062(3) 0.4597(3) 0.3684(4) 0.143(5) Uani 1 1 d G . . . .
C24E C 0.7025(2) 0.4092(3) 0.3437(3) 0.114(4) Uani 1 1 d G . . . .
C25E C 0.7215(2) 0.3661(2) 0.3689(3) 0.119(4) Uani 1 1 d G . . . .
H25E H 0.718976 0.331578 0.352021 0.143 Uiso 1 1 calc R U . . .
C26E C 0.7443(2) 0.3736(3) 0.4188(4) 0.129(4) Uani 1 1 d DG U . . .
C27E C 0.7480(3) 0.4242(4) 0.4435(3) 0.179(6) Uani 1 1 d G U . . .
H27E H 0.763593 0.429291 0.477625 0.214 Uiso 1 1 calc R U . . .
C28E C 0.7290(3) 0.4672(3) 0.4183(4) 0.163(6) Uani 1 1 d G U . . .
H28E H 0.731531 0.501780 0.435233 0.196 Uiso 1 1 calc R U . . .
C29E C 0.7631(3) 0.3245(5) 0.4471(5) 0.158(5) Uani 1 1 d D U . . .
C30E C 0.7381(4) 0.2820(7) 0.4534(7) 0.179(7) Uani 1 1 d D U . . .
H30P H 0.721235 0.297408 0.468561 0.268 Uiso 1 1 d R U . . .
H30Q H 0.749636 0.253438 0.477571 0.268 Uiso 1 1 d R U . . .
H30R H 0.728135 0.266878 0.417121 0.268 Uiso 1 1 d R U . . .
C31E C 0.7844(5) 0.3395(8) 0.5035(6) 0.214(9) Uani 1 1 d D U . . .
H31P H 0.803024 0.360450 0.499143 0.321 Uiso 1 1 d R U . . .
H31Q H 0.792073 0.306780 0.524662 0.321 Uiso 1 1 d R U . . .
H31R H 0.771793 0.361410 0.522812 0.321 Uiso 1 1 d R U . . .
C32E C 0.7840(5) 0.3026(8) 0.4111(8) 0.203(8) Uani 1 1 d D U . . .
H32P H 0.772155 0.306059 0.372542 0.304 Uiso 1 1 d R U . . .
H32Q H 0.789526 0.264539 0.419562 0.304 Uiso 1 1 d R U . . .
H32R H 0.804016 0.323979 0.418242 0.304 Uiso 1 1 d R U . . .
Cl1E Cl 0.60451(7) 0.36972(11) 0.27515(14) 0.1036(8) Uani 1 1 d . . . . .
Cl2E Cl 0.67167(6) 0.28262(9) 0.26548(12) 0.0919(7) Uani 1 1 d . . . . .
Co1E Co 0.64827(3) 0.36820(5) 0.23226(6) 0.0772(4) Uani 1 1 d . . . . .
N1E N 0.68048(16) 0.3692(3) 0.1747(4) 0.087(2) Uani 1 1 d . . . . .
N2E N 0.63961(17) 0.4513(3) 0.2021(4) 0.088(2) Uani 1 1 d . . . . .
N3E N 0.61957(16) 0.3300(3) 0.1601(4) 0.083(2) Uani 1 1 d . . . . .
N4E N 0.6793(2) 0.4135(3) 0.2957(3) 0.091(2) Uani 1 1 d . . . . .
O1E O 0.62120(16) 0.2809(3) 0.0867(4) 0.115(3) Uani 1 1 d . . . . .
O2E O 0.6843(3) 0.4930(3) 0.3369(4) 0.144(4) Uani 1 1 d . . . . .
C1F C 0.7797(2) 0.4660(4) 0.8545(5) 0.092(3) Uani 1 1 d . . . . .
H1F H 0.772624 0.442428 0.881228 0.110 Uiso 1 1 calc R U . . .
C2F C 0.8069(2) 0.5045(5) 0.8884(5) 0.104(3) Uani 1 1 d . . . . .
H2FA H 0.813054 0.531064 0.863755 0.125 Uiso 1 1 calc R U . . .
H2FB H 0.798653 0.524413 0.915823 0.125 Uiso 1 1 calc R U . . .
C3F C 0.8363(2) 0.4710(7) 0.9169(6) 0.127(4) Uani 1 1 d . . . . .
H3FA H 0.854207 0.495548 0.934969 0.152 Uiso 1 1 calc R U . . .
H3FB H 0.830762 0.448777 0.945672 0.152 Uiso 1 1 calc R U . . .
C4F C 0.8476(3) 0.4347(5) 0.8785(6) 0.123(4) Uani 1 1 d . . . . .
H4FA H 0.854468 0.456931 0.851012 0.147 Uiso 1 1 calc R U . . .
H4FB H 0.866742 0.413913 0.899186 0.147 Uiso 1 1 calc R U . . .
C5F C 0.8223(2) 0.3972(5) 0.8505(7) 0.130(5) Uani 1 1 d . . . . .
H5FA H 0.815749 0.374302 0.877790 0.156 Uiso 1 1 calc R U . . .
H5FB H 0.830826 0.373341 0.826216 0.156 Uiso 1 1 calc R U . . .
C6F C 0.7918(2) 0.4287(4) 0.8156(6) 0.107(3) Uani 1 1 d D . . . .
H6F H 0.798903 0.451675 0.788521 0.128 Uiso 1 1 calc R U . . .
C7F C 0.7595(2) 0.5458(4) 0.7960(4) 0.077(2) Uani 1 1 d . . . . .
H7FA H 0.766344 0.574225 0.823566 0.116 Uiso 1 1 d R U . . .
H7FB H 0.740685 0.558385 0.767386 0.116 Uiso 1 1 d R U . . .
H7FC H 0.777325 0.537235 0.779826 0.116 Uiso 1 1 d R U . . .
C8F C 0.7293(2) 0.5098(5) 0.8572(4) 0.088(3) Uani 1 1 d D . . . .
H8FA H 0.715044 0.540464 0.841350 0.105 Uiso 0.464(14) 1 calc R U P B 1
H8FB H 0.742458 0.520312 0.894144 0.105 Uiso 0.464(14) 1 calc R U P B 1
H8FC H 0.743425 0.519212 0.893781 0.105 Uiso 0.536(14) 1 calc R U P B 2
H8FD H 0.717328 0.542999 0.842135 0.105 Uiso 0.536(14) 1 calc R U P B 2
C9F C 0.7092(6) 0.4600(9) 0.8605(9) 0.067(5) Uani 0.464(14) 1 d D U P B 1
C9G C 0.7061(8) 0.4711(10) 0.8649(11) 0.099(8) Uani 0.536(14) 1 d D U P B 2
C10G C 0.6777(5) 0.4260(8) 0.9048(8) 0.091(5) Uani 0.536(14) 1 d D U P B 2
C11G C 0.6819(6) 0.3995(8) 0.8584(10) 0.088(5) Uani 0.536(14) 1 d D U P B 2
C12G C 0.6669(5) 0.3506(8) 0.8430(9) 0.089(5) Uani 0.536(14) 1 d D U P B 2
H12G H 0.671970 0.329321 0.815138 0.106 Uiso 0.536(14) 1 calc R U P B 2
C13G C 0.6442(5) 0.3336(9) 0.8699(10) 0.096(6) Uani 0.536(14) 1 d D U P B 2
C14G C 0.6424(6) 0.3565(9) 0.9186(9) 0.106(6) Uani 0.536(14) 1 d D U P B 2
H14G H 0.632360 0.338161 0.942679 0.127 Uiso 0.536(14) 1 calc R U P B 2
C15F C 0.6551(4) 0.3779(6) 0.9094(5) 0.085(6) Uani 0.464(14) 1 d DG U P B 1
H15F H 0.652344 0.390536 0.943233 0.102 Uiso 0.464(14) 1 calc R U P B 1
C14F C 0.6388(4) 0.3320(6) 0.8852(6) 0.082(6) Uani 0.464(14) 1 d DG U P B 1
H14F H 0.624854 0.313181 0.902464 0.098 Uiso 0.464(14) 1 calc R U P B 1
C13F C 0.6429(3) 0.3136(5) 0.8356(6) 0.074(5) Uani 0.464(14) 1 d DG U P B 1
C12F C 0.6633(3) 0.3411(5) 0.8103(5) 0.063(4) Uani 0.464(14) 1 d DG U P B 1
H12F H 0.666136 0.328485 0.776414 0.076 Uiso 0.464(14) 1 calc R U P B 1
C11F C 0.6797(3) 0.3870(5) 0.8345(6) 0.070(5) Uani 0.464(14) 1 d DG U P B 1
C10F C 0.6756(4) 0.4055(5) 0.8840(6) 0.072(5) Uani 0.464(14) 1 d DG U P B 1
C15G C 0.6556(5) 0.4066(10) 0.9307(9) 0.107(6) Uani 0.536(14) 1 d D U P B 2
H15G H 0.649369 0.428242 0.957263 0.129 Uiso 0.536(14) 1 calc R U P B 2
C16F C 0.6234(4) 0.2651(6) 0.8108(7) 0.096(6) Uani 0.464(14) 1 d D U P B 1
C16G C 0.6246(5) 0.2828(8) 0.8556(9) 0.112(6) Uani 0.536(14) 1 d D U P B 2
C17F C 0.6372(7) 0.2159(9) 0.8435(13) 0.109(8) Uani 0.464(14) 1 d D U P B 1
H17A H 0.655768 0.207822 0.828819 0.164 Uiso 0.464(14) 1 d R U P B 1
H17B H 0.621038 0.187012 0.833129 0.164 Uiso 0.464(14) 1 d R U P B 1
H17C H 0.644578 0.218322 0.883439 0.164 Uiso 0.464(14) 1 d R U P B 1
C17G C 0.6105(7) 0.2611(11) 0.8997(11) 0.136(9) Uani 0.536(14) 1 d D U P B 2
H17D H 0.612445 0.288719 0.928070 0.204 Uiso 0.536(14) 1 d R U P B 2
H17E H 0.622885 0.229019 0.915460 0.204 Uiso 0.536(14) 1 d R U P B 2
H17F H 0.587625 0.251469 0.884920 0.204 Uiso 0.536(14) 1 d R U P B 2
C18F C 0.5884(4) 0.2728(12) 0.8099(11) 0.097(7) Uani 0.464(14) 1 d D U P B 1
H18A H 0.585511 0.273153 0.847047 0.146 Uiso 0.464(14) 1 d R U P B 1
H18B H 0.574441 0.244902 0.788277 0.146 Uiso 0.464(14) 1 d R U P B 1
H18C H 0.582361 0.308163 0.792837 0.146 Uiso 0.464(14) 1 d R U P B 1
C18G C 0.6000(7) 0.2982(13) 0.8031(10) 0.126(8) Uani 0.536(14) 1 d D U P B 2
H18D H 0.579321 0.312438 0.806790 0.189 Uiso 0.536(14) 1 d R U P B 2
H18E H 0.596201 0.264968 0.781420 0.189 Uiso 0.536(14) 1 d R U P B 2
H18F H 0.610361 0.325038 0.784680 0.189 Uiso 0.536(14) 1 d R U P B 2
C19F C 0.6249(5) 0.2605(9) 0.7527(8) 0.089(6) Uani 0.464(14) 1 d D U P B 1
H19A H 0.623488 0.296956 0.737284 0.134 Uiso 0.464(14) 1 d R U P B 1
H19B H 0.606898 0.238506 0.731184 0.134 Uiso 0.464(14) 1 d R U P B 1
H19C H 0.645568 0.243986 0.751604 0.134 Uiso 0.464(14) 1 d R U P B 1
C19G C 0.6493(7) 0.2421(12) 0.8488(14) 0.136(9) Uani 0.536(14) 1 d D U P B 2
H19D H 0.657155 0.249805 0.816669 0.204 Uiso 0.536(14) 1 d R U P B 2
H19E H 0.638645 0.206705 0.844629 0.204 Uiso 0.536(14) 1 d R U P B 2
H19F H 0.667575 0.242035 0.881638 0.204 Uiso 0.536(14) 1 d R U P B 2
C20F C 0.7602(3) 0.3489(5) 0.8194(7) 0.142(5) Uani 1 1 d D . . . .
H20A H 0.779708 0.326296 0.829179 0.213 Uiso 1 1 d R U . . .
H20B H 0.741798 0.327406 0.798538 0.213 Uiso 1 1 d R U . . .
H20C H 0.755428 0.362466 0.852809 0.213 Uiso 1 1 d R U . . .
C21F C 0.7731(3) 0.3768(6) 0.7365(6) 0.126(4) Uani 1 1 d D U . . .
H21A H 0.759955 0.344530 0.721907 0.152 Uiso 1 1 calc R U . . .
H21B H 0.796330 0.366881 0.744345 0.152 Uiso 1 1 calc R U . . .
C22F C 0.7656(2) 0.4215(4) 0.6955(6) 0.102(3) Uani 1 1 d D . . . .
C23F C 0.7644(2) 0.4687(3) 0.6263(4) 0.118(4) Uani 1 1 d G U . . .
C28F C 0.7677(2) 0.4938(4) 0.5790(4) 0.139(4) Uani 1 1 d G U . . .
H28F H 0.782830 0.480322 0.560802 0.166 Uiso 1 1 calc R U . . .
C27F C 0.7487(2) 0.5385(4) 0.5584(3) 0.127(4) Uani 1 1 d G U . . .
H27F H 0.750980 0.555693 0.526115 0.152 Uiso 1 1 calc R U . . .
C26F C 0.7265(2) 0.5582(3) 0.5851(4) 0.135(4) Uani 1 1 d DG U . . .
C25F C 0.72325(18) 0.5331(4) 0.6324(3) 0.108(3) Uani 1 1 d G . . . .
H25F H 0.708070 0.546584 0.650688 0.130 Uiso 1 1 calc R U . . .
C24F C 0.74217(19) 0.4884(3) 0.6530(3) 0.099(3) Uani 1 1 d G . . . .
C29F C 0.7021(3) 0.6044(6) 0.5634(5) 0.158(5) Uani 1 1 d D U . . .
C30F C 0.7079(5) 0.6496(8) 0.6077(8) 0.176(6) Uani 1 1 d D U . . .
H30A H 0.715435 0.633469 0.644163 0.264 Uiso 1 1 d R U . . .
H30B H 0.687745 0.669699 0.605213 0.264 Uiso 1 1 d R U . . .
H30C H 0.724505 0.674359 0.601553 0.264 Uiso 1 1 d R U . . .
C31F C 0.6659(4) 0.5894(9) 0.5556(7) 0.173(6) Uani 1 1 d D U . . .
H31A H 0.659692 0.559227 0.529891 0.259 Uiso 1 1 d R U . . .
H31B H 0.653132 0.621387 0.540591 0.259 Uiso 1 1 d R U . . .
H31C H 0.661672 0.579677 0.590561 0.259 Uiso 1 1 d R U . . .
C32F C 0.7045(6) 0.6220(12) 0.5063(8) 0.214(9) Uani 1 1 d D U . . .
H32A H 0.722200 0.648444 0.512459 0.322 Uiso 1 1 d R U . . .
H32B H 0.684110 0.639414 0.486899 0.322 Uiso 1 1 d R U . . .
H32C H 0.709150 0.592064 0.484239 0.322 Uiso 1 1 d R U . . .
Cl1F Cl 0.69104(8) 0.37012(12) 0.7058(2) 0.1549(17) Uani 1 1 d . . . . .
Cl2F Cl 0.67974(5) 0.51203(9) 0.73261(11) 0.0845(7) Uani 1 1 d . . . . .
Co1F Co 0.71923(3) 0.44424(5) 0.75821(7) 0.0921(5) Uani 1 1 d D . . . .
N1F N 0.75035(16) 0.4959(3) 0.8226(3) 0.080(2) Uani 1 1 d . . . . .
N2F N 0.7656(2) 0.3948(3) 0.7863(4) 0.109(3) Uani 1 1 d D . . . .
N3F N 0.7046(9) 0.4203(11) 0.8268(10) 0.094(8) Uani 0.464(14) 1 d D U P B 1
N3G N 0.7020(6) 0.4290(8) 0.8317(8) 0.082(5) Uani 0.536(14) 1 d D U P B 2
N4F N 0.7442(2) 0.4596(4) 0.6978(4) 0.100(2) Uani 1 1 d D . . . .
O1F O 0.6941(4) 0.4533(7) 0.9011(7) 0.070(4) Uani 0.464(14) 1 d D U P B 1
O1G O 0.6965(5) 0.4756(8) 0.9125(7) 0.095(5) Uani 0.536(14) 1 d D U P B 2
O2F O 0.7784(2) 0.4258(4) 0.6510(4) 0.123(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.478(15) . ?
C1 C6 1.571(13) . ?
C1 N1 1.490(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.491(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.434(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.571(14) . ?
C6 H6 1.0000 . ?
C6 N2 1.485(12) . ?
C7 H7A 0.9798 . ?
C7 H7B 0.9801 . ?
C7 H7C 0.9800 . ?
C7 N1 1.485(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.482(16) . ?
C8 N1 1.463(13) . ?
C9 N3 1.358(11) . ?
C9 O1 1.373(13) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 O1 1.378(10) . ?
C11 C12 1.3900 . ?
C11 N3 1.369(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.577(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.555(11) . ?
C16 C18 1.561(11) . ?
C16 C19 1.548(11) . ?
C17 H17J 0.9798 . ?
C17 H17K 0.9800 . ?
C17 H17L 0.9798 . ?
C18 H18J 0.9801 . ?
C18 H18K 0.9793 . ?
C18 H18L 0.9800 . ?
C19 H19J 0.9799 . ?
C19 H19K 0.9803 . ?
C19 H19L 0.9799 . ?
C20 H20G 0.9801 . ?
C20 H20H 0.9804 . ?
C20 H20I 0.9802 . ?
C20 N2 1.506(11) . ?
C21 H21E 0.9900 . ?
C21 H21F 0.9900 . ?
C21 C22 1.475(13) . ?
C21 N2 1.473(11) . ?
C22 N4 1.347(11) . ?
C22 O2 1.318(11) . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C23 O2 1.362(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C29 1.508(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 N4 1.390(8) . ?
C29 C30 1.513(11) . ?
C29 C31 1.525(11) . ?
C29 C32 1.512(10) . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9804 . ?
C31 H31G 0.9794 . ?
C31 H31H 0.9807 . ?
C31 H31I 0.9796 . ?
C32 H32G 0.9803 . ?
C32 H32H 0.9805 . ?
C32 H32I 0.9796 . ?
Cl1 Co1 2.394(2) . ?
Cl2 Co1 2.358(3) . ?
Co1 N1 2.288(8) . ?
Co1 N2 2.290(8) . ?
Co1 N3 2.110(8) . ?
Co1 N4 2.083(8) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.518(15) . ?
C1A C6A 1.541(14) . ?
C1A N1A 1.459(13) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.512(17) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.550(19) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.508(17) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.454(16) . ?
C6A H6A 1.0000 . ?
C6A N2A 1.486(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9801 . ?
C7A H7AC 0.9799 . ?
C7A N1A 1.496(11) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.467(12) . ?
C8A N1A 1.509(11) . ?
C9A N3A 1.299(11) . ?
C9A O1A 1.366(10) . ?
C10A C15A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A O1A 1.346(7) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A C12A 1.3900 . ?
C13A C16A 1.503(9) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.3900 . ?
C11A N3A 1.404(7) . ?
C16A C17A 1.514(11) . ?
C16A C18A 1.497(11) . ?
C16A C19A 1.542(12) . ?
C17A H17M 0.9799 . ?
C17A H17N 0.9802 . ?
C17A H17O 0.9800 . ?
C18A H18M 0.9801 . ?
C18A H18N 0.9802 . ?
C18A H18O 0.9797 . ?
C19A H19M 0.9803 . ?
C19A H19N 0.9797 . ?
C19A H19O 0.9801 . ?
C20A H20J 0.9798 . ?
C20A H20K 0.9800 . ?
C20A H20L 0.9795 . ?
C20A N2A 1.489(11) . ?
C21A H21G 0.9900 . ?
C21A H21H 0.9900 . ?
C21A C22A 1.442(14) . ?
C21A N2A 1.494(11) . ?
C22A N4A 1.266(12) . ?
C22A O2A 1.423(10) . ?
C24A C23A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A O2A 1.329(7) . ?
C23A C28A 1.3900 . ?
C23A N4A 1.338(8) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A C29A 1.574(12) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C29A C30A 1.545(15) . ?
C29A C31A 1.487(16) . ?
C29A C32A 1.519(16) . ?
C30A H30J 0.9795 . ?
C30A H30K 0.9804 . ?
C30A H30L 0.9804 . ?
C31A H31J 0.9810 . ?
C31A H31K 0.9798 . ?
C31A H31L 0.9799 . ?
C32A H32J 0.9804 . ?
C32A H32K 0.9803 . ?
C32A H32L 0.9798 . ?
Cl0B Co1A 2.330(2) . ?
Cl0D Co1A 2.385(3) . ?
Co1A N1A 2.280(7) . ?
Co1A N2A 2.299(8) . ?
Co1A N3A 2.131(7) . ?
Co1A N4A 2.147(7) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.529(11) . ?
C1C C6C 1.519(11) . ?
C1C N1C 1.507(15) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.507(12) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.514(12) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.522(11) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.517(11) . ?
C6C H6C 1.0000 . ?
C6C N2C 1.514(12) . ?
C7C H7CA 0.9799 . ?
C7C H7CB 0.9794 . ?
C7C H7CC 0.9801 . ?
C7C N1C 1.472(16) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.512(16) . ?
C8C N1C 1.452(14) . ?
C9C N3C 1.303(14) . ?
C9C O1C 1.341(13) . ?
C10C C11C 1.3900 . ?
C10C C15C 1.3900 . ?
C10C O1C 1.384(9) . ?
C11C C12C 1.3900 . ?
C11C N3C 1.396(9) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C C16C 1.520(9) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C17C 1.513(11) . ?
C16C C18C 1.516(11) . ?
C16C C19C 1.523(11) . ?
C17C H17P 0.9800 . ?
C17C H17Q 0.9798 . ?
C17C H17R 0.9803 . ?
C18C H18P 0.9801 . ?
C18C H18Q 0.9798 . ?
C18C H18R 0.9795 . ?
C19C H19P 0.9796 . ?
C19C H19Q 0.9797 . ?
C19C H19R 0.9796 . ?
C20C H20M 0.9798 . ?
C20C H20N 0.9800 . ?
C20C H20O 0.9802 . ?
C20C N2C 1.511(14) . ?
C21C H21I 0.9900 . ?
C21C H21J 0.9900 . ?
C21C C22C 1.429(15) . ?
C21C N2C 1.459(13) . ?
C22C N4C 1.268(13) . ?
C22C O2C 1.349(11) . ?
C23C C24C 1.353(12) . ?
C23C C28C 1.358(13) . ?
C23C O2C 1.410(11) . ?
C24C C25C 1.401(14) . ?
C24C N4C 1.358(12) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.429(14) . ?
C26C C27C 1.354(14) . ?
C26C C29C 1.527(15) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.432(14) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.565(13) . ?
C29C C31C 1.559(14) . ?
C29C C32C 1.547(16) . ?
C30C H30M 0.9800 . ?
C30C H30N 0.9799 . ?
C30C H30O 0.9799 . ?
C31C H31M 0.9806 . ?
C31C H31N 0.9799 . ?
C31C H31O 0.9794 . ?
C32C H32M 0.9801 . ?
C32C H32N 0.9799 . ?
C32C H32O 0.9805 . ?
Cl1C Co1C 2.402(3) . ?
Cl2C Co1C 2.377(4) . ?
Co1C N1C 2.240(8) . ?
Co1C N2C 2.273(10) . ?
Co1C N3C 2.070(7) . ?
Co1C N4C 2.183(7) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.566(16) . ?
C1D C6D 1.465(15) . ?
C1D N1D 1.454(12) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.66(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.515(13) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.528(12) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.518(10) . ?
C6D H6D 1.0000 . ?
C6D N2D 1.538(13) . ?
C7D H7DA 0.9795 . ?
C7D H7DB 0.9798 . ?
C7D H7DC 0.9802 . ?
C7D N1D 1.525(12) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D C9D 1.456(14) . ?
C8D N1D 1.537(12) . ?
C9D N3D 1.283(11) . ?
C9D O1D 1.390(10) . ?
C10D C11D 1.325(12) . ?
C10D C15D 1.405(13) . ?
C10D O1D 1.393(11) . ?
C11D C12D 1.378(13) . ?
C11D N3D 1.405(11) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.386(14) . ?
C13D C14D 1.424(15) . ?
C13D C16D 1.515(10) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.312(15) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.523(11) . ?
C16D C18D 1.519(11) . ?
C16D C19D 1.546(11) . ?
C16D C35 1.55(3) . ?
C16D C38 1.62(3) . ?
C16D C39 1.55(2) . ?
C17D H17G 0.9799 . ?
C17D H17H 0.9801 . ?
C17D H17I 0.9799 . ?
C18D H18G 0.9796 . ?
C18D H18H 0.9802 . ?
C18D H18I 0.9799 . ?
C19D H19G 0.9809 . ?
C19D H19H 0.9803 . ?
C19D H19I 0.9791 . ?
C20D H20D 0.9807 . ?
C20D H20E 0.9801 . ?
C20D H20F 0.9803 . ?
C20D N2D 1.517(12) . ?
C21D H21C 0.9900 . ?
C21D H21D 0.9900 . ?
C21D C22D 1.487(13) . ?
C21D N2D 1.447(12) . ?
C22D N4D 1.288(10) . ?
C22D O2D 1.357(10) . ?
C24D C25D 1.3900 . ?
C24D C23D 1.3900 . ?
C24D N4D 1.386(8) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.3900 . ?
C26D C27D 1.3900 . ?
C26D C29D 1.501(9) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.3900 . ?
C28D H28D 0.9500 . ?
C28D C23D 1.3900 . ?
C23D O2D 1.391(9) . ?
C29D C30D 1.505(11) . ?
C29D C31D 1.503(11) . ?
C29D C32D 1.507(11) . ?
C30D H30D 0.9804 . ?
C30D H30E 0.9794 . ?
C30D H30F 0.9795 . ?
C31D H31D 0.9790 . ?
C31D H31E 0.9806 . ?
C31D H31F 0.9795 . ?
C32D H32D 0.9799 . ?
C32D H32E 0.9798 . ?
C32D H32F 0.9804 . ?
C35 H35A 0.9798 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9793 . ?
C38 H38A 0.9804 . ?
C38 H38B 0.9792 . ?
C38 H38C 0.9802 . ?
C39 H39A 0.9801 . ?
C39 H39B 0.9799 . ?
C39 H39C 0.9800 . ?
Cl1D Co1D 2.390(3) . ?
Cl2D Co1D 2.379(2) . ?
Co1D N1D 2.221(7) . ?
Co1D N2D 2.185(7) . ?
Co1D N3D 2.122(6) . ?
Co1D N4D 2.161(6) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.504(15) . ?
C1E C6E 1.568(13) . ?
C1E N1E 1.494(14) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2E C3E 1.525(17) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.471(19) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.488(15) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.498(13) . ?
C6E H6E 1.0000 . ?
C6E N2E 1.459(13) . ?
C7E H7EA 0.9799 . ?
C7E H7EB 0.9801 . ?
C7E H7EC 0.9804 . ?
C7E N1E 1.470(11) . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C8E C9E 1.503(13) . ?
C8E N1E 1.445(13) . ?
C9E N3E 1.304(13) . ?
C9E O1E 1.331(12) . ?
C10E C15E 1.3900 . ?
C10E C11E 1.3900 . ?
C10E O1E 1.368(9) . ?
C15E H15E 0.9500 . ?
C15E C14E 1.3900 . ?
C14E H14E 0.9500 . ?
C14E C13E 1.3900 . ?
C13E C12E 1.3900 . ?
C13E C16E 1.521(9) . ?
C12E H12E 0.9500 . ?
C12E C11E 1.3900 . ?
C11E N3E 1.392(8) . ?
C16E C17E 1.533(10) . ?
C16E C18E 1.547(11) . ?
C16E C19E 1.558(10) . ?
C17E H17S 0.9799 . ?
C17E H17T 0.9793 . ?
C17E H17U 0.9800 . ?
C18E H18S 0.9796 . ?
C18E H18T 0.9804 . ?
C18E H18U 0.9802 . ?
C19E H19S 0.9796 . ?
C19E H19T 0.9798 . ?
C19E H19U 0.9798 . ?
C20E H20P 0.9799 . ?
C20E H20Q 0.9793 . ?
C20E H20R 0.9799 . ?
C20E N2E 1.490(12) . ?
C21E H21K 0.9900 . ?
C21E H21L 0.9900 . ?
C21E C22E 1.475(17) . ?
C21E N2E 1.451(15) . ?
C22E N4E 1.332(13) . ?
C22E O2E 1.317(14) . ?
C23E C24E 1.3900 . ?
C23E C28E 1.3900 . ?
C23E O2E 1.341(13) . ?
C24E C25E 1.3900 . ?
C24E N4E 1.355(10) . ?
C25E H25E 0.9500 . ?
C25E C26E 1.3900 . ?
C26E C27E 1.3900 . ?
C26E C29E 1.529(11) . ?
C27E H27E 0.9500 . ?
C27E C28E 1.3900 . ?
C28E H28E 0.9500 . ?
C29E C30E 1.536(12) . ?
C29E C31E 1.525(12) . ?
C29E C32E 1.532(12) . ?
C30E H30P 0.9802 . ?
C30E H30Q 0.9802 . ?
C30E H30R 0.9799 . ?
C31E H31P 0.9800 . ?
C31E H31Q 0.9799 . ?
C31E H31R 0.9800 . ?
C32E H32P 0.9798 . ?
C32E H32Q 0.9803 . ?
C32E H32R 0.9799 . ?
Cl1E Co1E 2.397(3) . ?
Cl2E Co1E 2.399(3) . ?
Co1E N1E 2.254(8) . ?
Co1E N2E 2.193(8) . ?
Co1E N3E 2.135(8) . ?
Co1E N4E 2.117(8) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.570(17) . ?
C1F C6F 1.536(17) . ?
C1F N1F 1.497(11) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C2F C3F 1.519(16) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.50(2) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.46(2) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.573(14) . ?
C6F H6F 1.0000 . ?
C6F N2F 1.438(10) . ?
C7F H7FA 0.9806 . ?
C7F H7FB 0.9798 . ?
C7F H7FC 0.9795 . ?
C7F N1F 1.506(12) . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F H8FC 0.9900 . ?
C8F H8FD 0.9900 . ?
C8F C9F 1.52(2) . ?
C8F C9G 1.43(2) . ?
C8F N1F 1.453(12) . ?
C9F N3F 1.28(2) . ?
C9F O1F 1.362(19) . ?
C9G C11G 2.04(2) . ?
C9G N3G 1.321(12) . ?
C9G O1G 1.379(19) . ?
C10G C11G 1.40(2) . ?
C10G C15G 1.37(2) . ?
C10G O1G 1.45(2) . ?
C11G C12G 1.38(2) . ?
C11G N3G 1.428(18) . ?
C12G H12G 0.9500 . ?
C12G C13G 1.39(2) . ?
C13G C14G 1.38(2) . ?
C13G C16G 1.50(2) . ?
C14G H14G 0.9500 . ?
C14G C15G 1.36(2) . ?
C15F H15F 0.9500 . ?
C15F C14F 1.3900 . ?
C15F C10F 1.3900 . ?
C14F H14F 0.9500 . ?
C14F C13F 1.3900 . ?
C13F C12F 1.3900 . ?
C13F C16F 1.500(11) . ?
C12F H12F 0.9500 . ?
C12F C11F 1.3900 . ?
C11F C10F 1.3900 . ?
C11F N3F 1.401(18) . ?
C10F O1F 1.425(18) . ?
C15G H15G 0.9500 . ?
C16F C17F 1.504(12) . ?
C16F C18F 1.504(12) . ?
C16F C19F 1.496(12) . ?
C16G C17G 1.50(2) . ?
C16G C18G 1.51(2) . ?
C16G C19G 1.50(2) . ?
C17F H17A 0.9805 . ?
C17F H17B 0.9800 . ?
C17F H17C 0.9798 . ?
C17G H17D 0.9797 . ?
C17G H17E 0.9799 . ?
C17G H17F 0.9798 . ?
C18F H18A 0.9804 . ?
C18F H18B 0.9802 . ?
C18F H18C 0.9798 . ?
C18G H18D 0.9793 . ?
C18G H18E 0.9794 . ?
C18G H18F 0.9801 . ?
C19F H19A 0.9800 . ?
C19F H19B 0.9804 . ?
C19F H19C 0.9798 . ?
C19G H19D 0.9799 . ?
C19G H19E 0.9802 . ?
C19G H19F 0.9800 . ?
C20F H20A 0.9797 . ?
C20F H20B 0.9800 . ?
C20F H20C 0.9806 . ?
C20F N2F 1.468(11) . ?
C21F H21A 0.9900 . ?
C21F H21B 0.9900 . ?
C21F C22F 1.495(19) . ?
C21F N2F 1.451(11) . ?
C22F N4F 1.328(10) . ?
C22F O2F 1.379(16) . ?
C23F C28F 1.3900 . ?
C23F C24F 1.3900 . ?
C23F O2F 1.298(12) . ?
C28F H28F 0.9500 . ?
C28F C27F 1.3900 . ?
C27F H27F 0.9500 . ?
C27F C26F 1.3900 . ?
C26F C25F 1.3900 . ?
C26F C29F 1.547(11) . ?
C25F H25F 0.9500 . ?
C25F C24F 1.3900 . ?
C24F N4F 1.322(12) . ?
C29F C30F 1.560(12) . ?
C29F C31F 1.552(12) . ?
C29F C32F 1.543(12) . ?
C30F H30A 0.9802 . ?
C30F H30B 0.9807 . ?
C30F H30C 0.9799 . ?
C31F H31A 0.9799 . ?
C31F H31B 0.9796 . ?
C31F H31C 0.9795 . ?
C32F H32A 0.9798 . ?
C32F H32B 0.9795 . ?
C32F H32C 0.9800 . ?
Cl1F Co1F 2.396(4) . ?
Cl2F Co1F 2.346(2) . ?
Co1F N1F 2.219(9) . ?
Co1F N2F 2.276(8) . ?
Co1F N3F 2.081(17) . ?
Co1F N3G 2.208(14) . ?
Co1F N4F 2.118(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 107.0 . . ?
C2 C1 C6 109.8(9) . . ?
C2 C1 N1 116.9(8) . . ?
C6 C1 H1 107.0 . . ?
N1 C1 H1 107.0 . . ?
N1 C1 C6 108.8(8) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C1 C2 C3 115.4(9) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.2(10) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.6(11) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.2(8) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C1 C6 C5 107.0(8) . . ?
C1 C6 H6 108.1 . . ?
C5 C6 H6 108.1 . . ?
N2 C6 C1 111.6(8) . . ?
N2 C6 C5 113.7(7) . . ?
N2 C6 H6 108.1 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 H7C 109.4 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
N1 C8 H8A 110.7 . . ?
N1 C8 H8B 110.7 . . ?
N1 C8 C9 105.5(8) . . ?
N3 C9 C8 126.0(9) . . ?
N3 C9 O1 113.9(9) . . ?
O1 C9 C8 120.1(8) . . ?
C11 C10 C15 120.0 . . ?
O1 C10 C11 109.6(5) . . ?
O1 C10 C15 130.4(5) . . ?
C12 C11 C10 120.0 . . ?
N3 C11 C10 108.6(5) . . ?
N3 C11 C12 131.4(5) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C16 114.2(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 125.5(7) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C13 110.9(11) . . ?
C17 C16 C18 104.7(14) . . ?
C18 C16 C13 111.2(10) . . ?
C19 C16 C13 110.5(11) . . ?
C19 C16 C17 112.3(14) . . ?
C19 C16 C18 107.0(12) . . ?
C16 C17 H17J 107.7 . . ?
C16 C17 H17K 108.3 . . ?
C16 C17 H17L 112.3 . . ?
H17J C17 H17K 109.5 . . ?
H17J C17 H17L 109.5 . . ?
H17K C17 H17L 109.5 . . ?
C16 C18 H18J 110.9 . . ?
C16 C18 H18K 108.7 . . ?
C16 C18 H18L 108.9 . . ?
H18J C18 H18K 109.4 . . ?
H18J C18 H18L 109.4 . . ?
H18K C18 H18L 109.6 . . ?
C16 C19 H19J 110.0 . . ?
C16 C19 H19K 103.2 . . ?
C16 C19 H19L 115.0 . . ?
H19J C19 H19K 109.5 . . ?
H19J C19 H19L 109.5 . . ?
H19K C19 H19L 109.5 . . ?
H20G C20 H20H 109.5 . . ?
H20G C20 H20I 109.5 . . ?
H20H C20 H20I 109.4 . . ?
N2 C20 H20G 108.5 . . ?
N2 C20 H20H 109.9 . . ?
N2 C20 H20I 110.1 . . ?
H21E C21 H21F 108.1 . . ?
C22 C21 H21E 109.6 . . ?
C22 C21 H21F 109.6 . . ?
N2 C21 H21E 109.6 . . ?
N2 C21 H21F 109.6 . . ?
N2 C21 C22 110.4(7) . . ?
N4 C22 C21 119.7(8) . . ?
O2 C22 C21 121.8(8) . . ?
O2 C22 N4 118.4(8) . . ?
C28 C23 C24 120.0 . . ?
O2 C23 C28 130.7(4) . . ?
O2 C23 C24 109.3(4) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C29 120.7(5) . . ?
C25 C26 C29 119.2(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 N4 108.8(4) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 N4 131.2(5) . . ?
C26 C29 C30 111.2(8) . . ?
C26 C29 C31 108.2(8) . . ?
C26 C29 C32 110.7(8) . . ?
C30 C29 C31 108.3(10) . . ?
C32 C29 C30 110.2(9) . . ?
C32 C29 C31 108.1(9) . . ?
C29 C30 H30G 107.6 . . ?
C29 C30 H30H 111.2 . . ?
C29 C30 H30I 109.6 . . ?
H30G C30 H30H 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.4 . . ?
C29 C31 H31G 108.7 . . ?
C29 C31 H31H 109.8 . . ?
C29 C31 H31I 109.9 . . ?
H31G C31 H31H 109.5 . . ?
H31G C31 H31I 109.5 . . ?
H31H C31 H31I 109.4 . . ?
C29 C32 H32G 109.6 . . ?
C29 C32 H32H 108.1 . . ?
C29 C32 H32I 110.6 . . ?
H32G C32 H32H 109.4 . . ?
H32G C32 H32I 109.6 . . ?
H32H C32 H32I 109.5 . . ?
Cl2 Co1 Cl1 100.35(10) . . ?
N1 Co1 Cl1 163.8(2) . . ?
N1 Co1 Cl2 93.7(2) . . ?
N1 Co1 N2 78.2(3) . . ?
N2 Co1 Cl1 89.38(18) . . ?
N2 Co1 Cl2 166.9(2) . . ?
N3 Co1 Cl1 95.4(2) . . ?
N3 Co1 Cl2 91.6(2) . . ?
N3 Co1 N1 76.0(3) . . ?
N3 Co1 N2 96.2(3) . . ?
N4 Co1 Cl1 92.3(2) . . ?
N4 Co1 Cl2 94.9(2) . . ?
N4 Co1 N1 94.5(3) . . ?
N4 Co1 N2 75.8(3) . . ?
N4 Co1 N3 168.9(3) . . ?
C1 N1 Co1 110.7(5) . . ?
C7 N1 C1 114.7(8) . . ?
C7 N1 Co1 107.6(6) . . ?
C8 N1 C1 108.8(8) . . ?
C8 N1 C7 106.3(8) . . ?
C8 N1 Co1 108.5(6) . . ?
C6 N2 C20 115.1(7) . . ?
C6 N2 Co1 108.9(5) . . ?
C20 N2 Co1 110.0(6) . . ?
C21 N2 C6 110.2(8) . . ?
C21 N2 C20 107.7(6) . . ?
C21 N2 Co1 104.4(6) . . ?
C9 N3 C11 104.6(7) . . ?
C9 N3 Co1 110.3(7) . . ?
C11 N3 Co1 142.1(5) . . ?
C22 N4 C24 100.9(7) . . ?
C22 N4 Co1 113.8(6) . . ?
C24 N4 Co1 141.2(6) . . ?
C9 O1 C10 103.2(6) . . ?
C22 O2 C23 102.6(6) . . ?
C2A C1A H1A 105.8 . . ?
C2A C1A C6A 109.7(8) . . ?
C6A C1A H1A 105.8 . . ?
N1A C1A H1A 105.8 . . ?
N1A C1A C2A 114.9(9) . . ?
N1A C1A C6A 114.0(8) . . ?
C1A C2A H2AA 108.8 . . ?
C1A C2A H2AB 108.8 . . ?
H2AA C2A H2AB 107.7 . . ?
C3A C2A C1A 113.8(10) . . ?
C3A C2A H2AA 108.8 . . ?
C3A C2A H2AB 108.8 . . ?
C2A C3A H3AA 109.6 . . ?
C2A C3A H3AB 109.6 . . ?
C2A C3A C4A 110.2(10) . . ?
H3AA C3A H3AB 108.1 . . ?
C4A C3A H3AA 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
C3A C4A H4AA 110.4 . . ?
C3A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
C5A C4A C3A 106.5(10) . . ?
C5A C4A H4AA 110.4 . . ?
C5A C4A H4AB 110.4 . . ?
C4A C5A H5AA 109.4 . . ?
C4A C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A C4A 111.3(10) . . ?
C6A C5A H5AA 109.4 . . ?
C6A C5A H5AB 109.4 . . ?
C1A C6A H6A 106.1 . . ?
C5A C6A C1A 113.9(9) . . ?
C5A C6A H6A 106.1 . . ?
C5A C6A N2A 115.5(9) . . ?
N2A C6A C1A 108.3(7) . . ?
N2A C6A H6A 106.1 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C7A H7AA 108.6 . . ?
N1A C7A H7AB 109.9 . . ?
N1A C7A H7AC 109.9 . . ?
H8AA C8A H8AB 108.7 . . ?
C9A C8A H8AA 110.5 . . ?
C9A C8A H8AB 110.5 . . ?
C9A C8A N1A 106.0(8) . . ?
N1A C8A H8AA 110.5 . . ?
N1A C8A H8AB 110.5 . . ?
N3A C9A C8A 124.4(8) . . ?
N3A C9A O1A 115.4(7) . . ?
O1A C9A C8A 120.0(8) . . ?
C15A C10A C11A 120.0 . . ?
O1A C10A C15A 130.7(4) . . ?
O1A C10A C11A 109.3(4) . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A C16A 119.1(5) . . ?
C12A C13A C16A 120.9(5) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10A C11A N3A 107.2(4) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A N3A 132.7(4) . . ?
C13A C16A C17A 110.8(9) . . ?
C13A C16A C19A 109.3(11) . . ?
C17A C16A C19A 100.6(13) . . ?
C18A C16A C13A 112.7(7) . . ?
C18A C16A C17A 108.1(10) . . ?
C18A C16A C19A 114.6(13) . . ?
C16A C17A H17M 112.8 . . ?
C16A C17A H17N 107.4 . . ?
C16A C17A H17O 108.2 . . ?
H17M C17A H17N 109.4 . . ?
H17M C17A H17O 109.5 . . ?
H17N C17A H17O 109.5 . . ?
C16A C18A H18M 108.2 . . ?
C16A C18A H18N 111.0 . . ?
C16A C18A H18O 109.3 . . ?
H18M C18A H18N 109.4 . . ?
H18M C18A H18O 109.5 . . ?
H18N C18A H18O 109.5 . . ?
C16A C19A H19M 107.4 . . ?
C16A C19A H19N 108.5 . . ?
C16A C19A H19O 112.5 . . ?
H19M C19A H19N 109.5 . . ?
H19M C19A H19O 109.5 . . ?
H19N C19A H19O 109.5 . . ?
H20J C20A H20K 109.4 . . ?
H20J C20A H20L 109.5 . . ?
H20K C20A H20L 109.5 . . ?
N2A C20A H20J 111.3 . . ?
N2A C20A H20K 108.3 . . ?
N2A C20A H20L 108.8 . . ?
H21G C21A H21H 108.8 . . ?
C22A C21A H21G 110.7 . . ?
C22A C21A H21H 110.7 . . ?
C22A C21A N2A 105.3(7) . . ?
N2A C21A H21G 110.7 . . ?
N2A C21A H21H 110.7 . . ?
N4A C22A C21A 127.9(8) . . ?
N4A C22A O2A 112.9(8) . . ?
O2A C22A C21A 118.8(8) . . ?
C23A C24A C25A 120.0 . . ?
O2A C24A C23A 108.3(4) . . ?
O2A C24A C25A 131.6(4) . . ?
C24A C23A C28A 120.0 . . ?
N4A C23A C24A 109.0(5) . . ?
N4A C23A C28A 131.0(5) . . ?
C23A C28A H28A 120.0 . . ?
C23A C28A C27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A C29A 124.5(5) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A C29A 115.4(5) . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C30A C29A C27A 107.9(9) . . ?
C31A C29A C27A 108.7(9) . . ?
C31A C29A C30A 113.7(9) . . ?
C31A C29A C32A 109.2(12) . . ?
C32A C29A C27A 109.3(8) . . ?
C32A C29A C30A 107.9(9) . . ?
C29A C30A H30J 109.7 . . ?
C29A C30A H30K 108.7 . . ?
C29A C30A H30L 109.9 . . ?
H30J C30A H30K 109.5 . . ?
H30J C30A H30L 109.5 . . ?
H30K C30A H30L 109.5 . . ?
C29A C31A H31J 111.0 . . ?
C29A C31A H31K 107.9 . . ?
C29A C31A H31L 109.4 . . ?
H31J C31A H31K 109.4 . . ?
H31J C31A H31L 109.4 . . ?
H31K C31A H31L 109.5 . . ?
C29A C32A H32J 108.8 . . ?
C29A C32A H32K 111.3 . . ?
C29A C32A H32L 108.3 . . ?
H32J C32A H32K 109.4 . . ?
H32J C32A H32L 109.5 . . ?
H32K C32A H32L 109.5 . . ?
Cl0B Co1A Cl0D 100.56(10) . . ?
N1A Co1A Cl0B 164.7(2) . . ?
N1A Co1A Cl0D 91.1(2) . . ?
N1A Co1A N2A 77.0(3) . . ?
N2A Co1A Cl0B 92.76(19) . . ?
N2A Co1A Cl0D 165.16(18) . . ?
N3A Co1A Cl0B 93.8(2) . . ?
N3A Co1A Cl0D 91.1(2) . . ?
N3A Co1A N1A 75.9(3) . . ?
N3A Co1A N2A 94.5(3) . . ?
N3A Co1A N4A 168.7(3) . . ?
N4A Co1A Cl0B 92.80(18) . . ?
N4A Co1A Cl0D 96.6(2) . . ?
N4A Co1A N1A 95.7(2) . . ?
N4A Co1A N2A 76.0(3) . . ?
C1A N1A C7A 113.9(7) . . ?
C1A N1A C8A 110.0(7) . . ?
C1A N1A Co1A 109.9(5) . . ?
C7A N1A C8A 108.8(7) . . ?
C7A N1A Co1A 108.7(6) . . ?
C8A N1A Co1A 105.0(5) . . ?
C6A N2A C20A 112.7(7) . . ?
C6A N2A C21A 112.2(7) . . ?
C6A N2A Co1A 111.8(6) . . ?
C20A N2A C21A 107.6(7) . . ?
C20A N2A Co1A 109.1(6) . . ?
C21A N2A Co1A 102.9(6) . . ?
C9A N3A C11A 104.1(6) . . ?
C9A N3A Co1A 112.6(6) . . ?
C11A N3A Co1A 143.2(5) . . ?
C22A N4A C23A 106.7(7) . . ?
C22A N4A Co1A 109.7(6) . . ?
C23A N4A Co1A 143.4(6) . . ?
C10A O1A C9A 103.8(6) . . ?
C24A O2A C22A 103.0(6) . . ?
C2C C1C H1C 109.1 . . ?
C6C C1C H1C 109.1 . . ?
C6C C1C C2C 104.8(10) . . ?
N1C C1C H1C 109.1 . . ?
N1C C1C C2C 113.4(10) . . ?
N1C C1C C6C 111.3(9) . . ?
C1C C2C H2CA 107.6 . . ?
C1C C2C H2CB 107.6 . . ?
H2CA C2C H2CB 107.0 . . ?
C3C C2C C1C 119.0(12) . . ?
C3C C2C H2CA 107.6 . . ?
C3C C2C H2CB 107.6 . . ?
C2C C3C H3CA 110.5 . . ?
C2C C3C H3CB 110.5 . . ?
C2C C3C C4C 106.3(12) . . ?
H3CA C3C H3CB 108.7 . . ?
C4C C3C H3CA 110.5 . . ?
C4C C3C H3CB 110.5 . . ?
C3C C4C H4CA 109.3 . . ?
C3C C4C H4CB 109.3 . . ?
C3C C4C C5C 111.7(12) . . ?
H4CA C4C H4CB 107.9 . . ?
C5C C4C H4CA 109.3 . . ?
C5C C4C H4CB 109.3 . . ?
C4C C5C H5CA 108.8 . . ?
C4C C5C H5CB 108.8 . . ?
H5CA C5C H5CB 107.6 . . ?
C6C C5C C4C 114.0(11) . . ?
C6C C5C H5CA 108.8 . . ?
C6C C5C H5CB 108.8 . . ?
C1C C6C H6C 106.5 . . ?
C5C C6C C1C 112.1(10) . . ?
C5C C6C H6C 106.5 . . ?
N2C C6C C1C 109.4(8) . . ?
N2C C6C C5C 115.3(9) . . ?
N2C C6C H6C 106.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N1C C7C H7CA 109.7 . . ?
N1C C7C H7CB 109.5 . . ?
N1C C7C H7CC 109.1 . . ?
H8CA C8C H8CB 108.7 . . ?
C9C C8C H8CA 110.5 . . ?
C9C C8C H8CB 110.5 . . ?
N1C C8C H8CA 110.5 . . ?
N1C C8C H8CB 110.5 . . ?
N1C C8C C9C 106.2(10) . . ?
N3C C9C C8C 123.9(9) . . ?
N3C C9C O1C 117.3(9) . . ?
O1C C9C C8C 118.4(10) . . ?
C11C C10C C15C 120.0 . . ?
O1C C10C C11C 108.3(5) . . ?
O1C C10C C15C 131.6(5) . . ?
C10C C11C C12C 120.0 . . ?
C10C C11C N3C 108.1(5) . . ?
C12C C11C N3C 131.8(5) . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C C11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C12C C13C C16C 123.3(5) . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C C16C 116.7(5) . . ?
C13C C14C H14C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C10C C15C H15C 120.0 . . ?
C14C C15C C10C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C13C C16C C19C 113.7(12) . . ?
C17C C16C C13C 109.9(8) . . ?
C17C C16C C18C 108.3(13) . . ?
C17C C16C C19C 109.2(12) . . ?
C18C C16C C13C 110.1(10) . . ?
C18C C16C C19C 105.3(15) . . ?
C16C C17C H17P 106.0 . . ?
C16C C17C H17Q 112.5 . . ?
C16C C17C H17R 109.9 . . ?
H17P C17C H17Q 109.5 . . ?
H17P C17C H17R 109.5 . . ?
H17Q C17C H17R 109.5 . . ?
C16C C18C H18P 109.7 . . ?
C16C C18C H18Q 109.7 . . ?
C16C C18C H18R 108.9 . . ?
H18P C18C H18Q 109.4 . . ?
H18P C18C H18R 109.5 . . ?
H18Q C18C H18R 109.5 . . ?
C16C C19C H19P 103.5 . . ?
C16C C19C H19Q 111.0 . . ?
C16C C19C H19R 113.6 . . ?
H19P C19C H19Q 109.5 . . ?
H19P C19C H19R 109.5 . . ?
H19Q C19C H19R 109.5 . . ?
H20M C20C H20N 109.6 . . ?
H20M C20C H20O 109.4 . . ?
H20N C20C H20O 109.5 . . ?
N2C C20C H20M 110.2 . . ?
N2C C20C H20N 111.3 . . ?
N2C C20C H20O 106.8 . . ?
H21I C21C H21J 108.3 . . ?
C22C C21C H21I 109.9 . . ?
C22C C21C H21J 109.9 . . ?
C22C C21C N2C 108.9(10) . . ?
N2C C21C H21I 109.9 . . ?
N2C C21C H21J 109.9 . . ?
N4C C22C C21C 126.1(9) . . ?
N4C C22C O2C 113.5(9) . . ?
O2C C22C C21C 120.3(10) . . ?
C24C C23C C28C 126.4(10) . . ?
C24C C23C O2C 105.8(8) . . ?
C28C C23C O2C 127.5(8) . . ?
C23C C24C C25C 118.2(9) . . ?
C23C C24C N4C 109.4(9) . . ?
N4C C24C C25C 132.4(8) . . ?
C24C C25C H25C 120.3 . . ?
C24C C25C C26C 119.4(9) . . ?
C26C C25C H25C 120.3 . . ?
C25C C26C C29C 122.9(9) . . ?
C27C C26C C25C 118.1(10) . . ?
C27C C26C C29C 119.0(9) . . ?
C26C C27C H27C 118.1 . . ?
C26C C27C C28C 123.8(9) . . ?
C28C C27C H27C 118.1 . . ?
C23C C28C C27C 114.1(8) . . ?
C23C C28C H28C 123.0 . . ?
C27C C28C H28C 123.0 . . ?
C26C C29C C30C 111.8(8) . . ?
C26C C29C C31C 112.7(9) . . ?
C26C C29C C32C 110.9(9) . . ?
C31C C29C C30C 105.9(9) . . ?
C32C C29C C30C 105.5(9) . . ?
C32C C29C C31C 109.6(9) . . ?
C29C C30C H30M 109.1 . . ?
C29C C30C H30N 108.4 . . ?
C29C C30C H30O 110.9 . . ?
H30M C30C H30N 109.4 . . ?
H30M C30C H30O 109.5 . . ?
H30N C30C H30O 109.5 . . ?
C29C C31C H31M 111.2 . . ?
C29C C31C H31N 107.7 . . ?
C29C C31C H31O 109.5 . . ?
H31M C31C H31N 109.5 . . ?
H31M C31C H31O 109.4 . . ?
H31N C31C H31O 109.5 . . ?
C29C C32C H32M 111.6 . . ?
C29C C32C H32N 108.1 . . ?
C29C C32C H32O 108.6 . . ?
H32M C32C H32N 109.5 . . ?
H32M C32C H32O 109.5 . . ?
H32N C32C H32O 109.4 . . ?
Cl2C Co1C Cl1C 102.05(11) . . ?
N1C Co1C Cl1C 164.6(3) . . ?
N1C Co1C Cl2C 91.1(3) . . ?
N1C Co1C N2C 79.5(4) . . ?
N2C Co1C Cl1C 89.1(2) . . ?
N2C Co1C Cl2C 165.2(2) . . ?
N3C Co1C Cl1C 93.4(2) . . ?
N3C Co1C Cl2C 92.7(3) . . ?
N3C Co1C N1C 77.9(3) . . ?
N3C Co1C N2C 96.4(3) . . ?
N3C Co1C N4C 170.3(3) . . ?
N4C Co1C Cl1C 91.4(2) . . ?
N4C Co1C Cl2C 94.6(2) . . ?
N4C Co1C N1C 95.5(3) . . ?
N4C Co1C N2C 75.2(3) . . ?
C1C N1C Co1C 107.8(7) . . ?
C7C N1C C1C 112.5(9) . . ?
C7C N1C Co1C 111.1(6) . . ?
C8C N1C C1C 108.1(10) . . ?
C8C N1C C7C 111.0(11) . . ?
C8C N1C Co1C 106.1(6) . . ?
C6C N2C Co1C 108.8(7) . . ?
C20C N2C C6C 112.4(8) . . ?
C20C N2C Co1C 109.2(7) . . ?
C21C N2C C6C 110.0(7) . . ?
C21C N2C C20C 110.5(10) . . ?
C21C N2C Co1C 105.7(6) . . ?
C9C N3C C11C 103.4(7) . . ?
C9C N3C Co1C 111.6(7) . . ?
C11C N3C Co1C 143.7(6) . . ?
C22C N4C C24C 106.9(8) . . ?
C22C N4C Co1C 110.6(7) . . ?
C24C N4C Co1C 142.2(7) . . ?
C9C O1C C10C 102.9(7) . . ?
C22C O2C C23C 104.3(7) . . ?
C2D C1D H1D 107.7 . . ?
C6D C1D H1D 107.7 . . ?
C6D C1D C2D 111.0(10) . . ?
N1D C1D H1D 107.7 . . ?
N1D C1D C2D 111.1(9) . . ?
N1D C1D C6D 111.5(8) . . ?
C1D C2D H2DA 110.7 . . ?
C1D C2D H2DB 110.7 . . ?
C1D C2D C3D 105.0(10) . . ?
H2DA C2D H2DB 108.8 . . ?
C3D C2D H2DA 110.7 . . ?
C3D C2D H2DB 110.7 . . ?
C2D C3D H3DA 109.0 . . ?
C2D C3D H3DB 109.0 . . ?
H3DA C3D H3DB 107.8 . . ?
C4D C3D C2D 112.9(13) . . ?
C4D C3D H3DA 109.0 . . ?
C4D C3D H3DB 109.0 . . ?
C3D C4D H4DA 110.8 . . ?
C3D C4D H4DB 110.8 . . ?
C3D C4D C5D 104.6(12) . . ?
H4DA C4D H4DB 108.9 . . ?
C5D C4D H4DA 110.8 . . ?
C5D C4D H4DB 110.8 . . ?
C4D C5D H5DA 109.1 . . ?
C4D C5D H5DB 109.1 . . ?
H5DA C5D H5DB 107.8 . . ?
C6D C5D C4D 112.6(10) . . ?
C6D C5D H5DA 109.1 . . ?
C6D C5D H5DB 109.1 . . ?
C1D C6D C5D 114.8(10) . . ?
C1D C6D H6D 106.6 . . ?
C1D C6D N2D 110.4(8) . . ?
C5D C6D H6D 106.6 . . ?
C5D C6D N2D 111.3(8) . . ?
N2D C6D H6D 106.6 . . ?
H7DA C7D H7DB 109.4 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
N1D C7D H7DA 108.8 . . ?
N1D C7D H7DB 111.0 . . ?
N1D C7D H7DC 108.7 . . ?
H8DA C8D H8DB 108.7 . . ?
C9D C8D H8DA 110.6 . . ?
C9D C8D H8DB 110.6 . . ?
C9D C8D N1D 105.7(7) . . ?
N1D C8D H8DA 110.6 . . ?
N1D C8D H8DB 110.6 . . ?
N3D C9D C8D 125.9(8) . . ?
N3D C9D O1D 114.7(8) . . ?
O1D C9D C8D 118.6(8) . . ?
C11D C10D C15D 122.4(10) . . ?
C11D C10D O1D 110.2(8) . . ?
O1D C10D C15D 127.3(8) . . ?
C10D C11D C12D 121.7(9) . . ?
C10D C11D N3D 108.4(9) . . ?
C12D C11D N3D 129.8(7) . . ?
C11D C12D H12D 121.0 . . ?
C11D C12D C13D 118.0(8) . . ?
C13D C12D H12D 121.0 . . ?
C12D C13D C14D 117.8(9) . . ?
C12D C13D C16D 125.3(9) . . ?
C14D C13D C16D 116.8(9) . . ?
C13D C14D H14D 118.1 . . ?
C15D C14D C13D 123.8(9) . . ?
C15D C14D H14D 118.1 . . ?
C10D C15D H15D 121.9 . . ?
C14D C15D C10D 116.3(9) . . ?
C14D C15D H15D 121.9 . . ?
C13D C16D C17D 110.3(8) . . ?
C13D C16D C18D 110.9(9) . . ?
C13D C16D C19D 108.8(11) . . ?
C13D C16D C35 102(3) . . ?
C13D C16D C38 103.1(17) . . ?
C13D C16D C39 133(2) . . ?
C17D C16D C19D 106.0(10) . . ?
C18D C16D C17D 112.1(11) . . ?
C18D C16D C19D 108.5(13) . . ?
C35 C16D C38 99(2) . . ?
C35 C16D C39 113(3) . . ?
C39 C16D C38 101(2) . . ?
C16D C17D H17G 107.1 . . ?
C16D C17D H17H 109.8 . . ?
C16D C17D H17I 111.5 . . ?
H17G C17D H17H 109.4 . . ?
H17G C17D H17I 109.5 . . ?
H17H C17D H17I 109.5 . . ?
C16D C18D H18G 110.6 . . ?
C16D C18D H18H 111.2 . . ?
C16D C18D H18I 106.6 . . ?
H18G C18D H18H 109.5 . . ?
H18G C18D H18I 109.5 . . ?
H18H C18D H18I 109.5 . . ?
C16D C19D H19G 107.8 . . ?
C16D C19D H19H 110.9 . . ?
C16D C19D H19I 109.8 . . ?
H19G C19D H19H 109.4 . . ?
H19G C19D H19I 109.5 . . ?
H19H C19D H19I 109.5 . . ?
H20D C20D H20E 109.5 . . ?
H20D C20D H20F 109.4 . . ?
H20E C20D H20F 109.5 . . ?
N2D C20D H20D 107.5 . . ?
N2D C20D H20E 109.7 . . ?
N2D C20D H20F 111.3 . . ?
H21C C21D H21D 108.4 . . ?
C22D C21D H21C 110.0 . . ?
C22D C21D H21D 110.0 . . ?
N2D C21D H21C 110.0 . . ?
N2D C21D H21D 110.0 . . ?
N2D C21D C22D 108.4(7) . . ?
N4D C22D C21D 122.0(8) . . ?
N4D C22D O2D 116.9(8) . . ?
O2D C22D C21D 120.7(7) . . ?
C25D C24D C23D 120.0 . . ?
N4D C24D C25D 131.8(4) . . ?
N4D C24D C23D 108.2(4) . . ?
C24D C25D H25D 120.0 . . ?
C24D C25D C26D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C25D C26D C27D 120.0 . . ?
C25D C26D C29D 121.7(5) . . ?
C27D C26D C29D 117.6(5) . . ?
C26D C27D H27D 120.0 . . ?
C28D C27D C26D 120.0 . . ?
C28D C27D H27D 120.0 . . ?
C27D C28D H28D 120.0 . . ?
C23D C28D C27D 120.0 . . ?
C23D C28D H28D 120.0 . . ?
C24D C23D O2D 108.1(4) . . ?
C28D C23D C24D 120.0 . . ?
C28D C23D O2D 131.9(4) . . ?
C26D C29D C30D 110.6(8) . . ?
C26D C29D C31D 108.7(9) . . ?
C26D C29D C32D 110.7(12) . . ?
C30D C29D C32D 108.1(13) . . ?
C31D C29D C30D 110.5(11) . . ?
C31D C29D C32D 108.2(11) . . ?
C29D C30D H30D 110.8 . . ?
C29D C30D H30E 108.1 . . ?
C29D C30D H30F 109.4 . . ?
H30D C30D H30E 109.5 . . ?
H30D C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C29D C31D H31D 109.9 . . ?
C29D C31D H31E 111.6 . . ?
C29D C31D H31F 107.0 . . ?
H31D C31D H31E 109.5 . . ?
H31D C31D H31F 109.4 . . ?
H31E C31D H31F 109.4 . . ?
C29D C32D H32D 114.4 . . ?
C29D C32D H32E 106.2 . . ?
C29D C32D H32F 107.8 . . ?
H32D C32D H32E 109.5 . . ?
H32D C32D H32F 109.4 . . ?
H32E C32D H32F 109.4 . . ?
C16D C35 H35A 106.4 . . ?
C16D C35 H35B 103.6 . . ?
C16D C35 H35C 118.0 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16D C38 H38A 111.0 . . ?
C16D C38 H38B 109.8 . . ?
C16D C38 H38C 107.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.5 . . ?
C16D C39 H39A 108.1 . . ?
C16D C39 H39B 112.1 . . ?
C16D C39 H39C 108.2 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl2D Co1D Cl1D 100.44(10) . . ?
N1D Co1D Cl1D 168.1(2) . . ?
N1D Co1D Cl2D 89.8(2) . . ?
N2D Co1D Cl1D 91.5(2) . . ?
N2D Co1D Cl2D 163.6(2) . . ?
N2D Co1D N1D 79.7(3) . . ?
N3D Co1D Cl1D 95.7(2) . . ?
N3D Co1D Cl2D 90.9(2) . . ?
N3D Co1D N1D 77.9(3) . . ?
N3D Co1D N2D 99.1(3) . . ?
N3D Co1D N4D 170.7(3) . . ?
N4D Co1D Cl1D 92.2(2) . . ?
N4D Co1D Cl2D 92.5(2) . . ?
N4D Co1D N1D 93.4(3) . . ?
N4D Co1D N2D 75.7(3) . . ?
C1D N1D C7D 114.1(8) . . ?
C1D N1D C8D 108.8(7) . . ?
C1D N1D Co1D 108.5(5) . . ?
C7D N1D C8D 108.8(7) . . ?
C7D N1D Co1D 111.2(6) . . ?
C8D N1D Co1D 105.1(6) . . ?
C6D N2D Co1D 108.6(5) . . ?
C20D N2D C6D 111.3(8) . . ?
C20D N2D Co1D 107.8(5) . . ?
C21D N2D C6D 111.3(8) . . ?
C21D N2D C20D 109.9(7) . . ?
C21D N2D Co1D 107.7(6) . . ?
C9D N3D C11D 104.9(7) . . ?
C9D N3D Co1D 111.2(6) . . ?
C11D N3D Co1D 143.5(6) . . ?
C22D N4D C24D 104.3(6) . . ?
C22D N4D Co1D 110.8(5) . . ?
C24D N4D Co1D 143.3(5) . . ?
C9D O1D C10D 101.5(6) . . ?
C22D O2D C23D 102.3(6) . . ?
C2E C1E H1E 106.2 . . ?
C2E C1E C6E 113.5(10) . . ?
C6E C1E H1E 106.2 . . ?
N1E C1E H1E 106.2 . . ?
N1E C1E C2E 115.1(8) . . ?
N1E C1E C6E 108.9(8) . . ?
C1E C2E H2EA 109.3 . . ?
C1E C2E H2EB 109.3 . . ?
C1E C2E C3E 111.7(11) . . ?
H2EA C2E H2EB 107.9 . . ?
C3E C2E H2EA 109.3 . . ?
C3E C2E H2EB 109.3 . . ?
C2E C3E H3EA 109.6 . . ?
C2E C3E H3EB 109.6 . . ?
H3EA C3E H3EB 108.1 . . ?
C4E C3E C2E 110.3(14) . . ?
C4E C3E H3EA 109.6 . . ?
C4E C3E H3EB 109.6 . . ?
C3E C4E H4EA 109.3 . . ?
C3E C4E H4EB 109.3 . . ?
C3E C4E C5E 111.7(14) . . ?
H4EA C4E H4EB 107.9 . . ?
C5E C4E H4EA 109.3 . . ?
C5E C4E H4EB 109.3 . . ?
C4E C5E H5EA 108.8 . . ?
C4E C5E H5EB 108.8 . . ?
C4E C5E C6E 113.6(10) . . ?
H5EA C5E H5EB 107.7 . . ?
C6E C5E H5EA 108.8 . . ?
C6E C5E H5EB 108.8 . . ?
C1E C6E H6E 105.1 . . ?
C5E C6E C1E 110.0(10) . . ?
C5E C6E H6E 105.1 . . ?
N2E C6E C1E 113.5(8) . . ?
N2E C6E C5E 116.8(8) . . ?
N2E C6E H6E 105.1 . . ?
H7EA C7E H7EB 109.4 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
N1E C7E H7EA 109.3 . . ?
N1E C7E H7EB 108.7 . . ?
N1E C7E H7EC 110.4 . . ?
H8EA C8E H8EB 108.4 . . ?
C9E C8E H8EA 110.1 . . ?
C9E C8E H8EB 110.1 . . ?
N1E C8E H8EA 110.1 . . ?
N1E C8E H8EB 110.1 . . ?
N1E C8E C9E 108.2(7) . . ?
N3E C9E C8E 120.2(9) . . ?
N3E C9E O1E 116.4(9) . . ?
O1E C9E C8E 121.5(9) . . ?
C15E C10E C11E 120.0 . . ?
O1E C10E C15E 130.2(6) . . ?
O1E C10E C11E 109.8(6) . . ?
C10E C15E H15E 120.0 . . ?
C14E C15E C10E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C13E C16E 118.8(6) . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E C16E 121.1(6) . . ?
C13E C12E H12E 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C11E C12E H12E 120.0 . . ?
C10E C11E N3E 106.1(5) . . ?
C12E C11E C10E 120.0 . . ?
C12E C11E N3E 133.9(5) . . ?
C13E C16E C17E 110.1(8) . . ?
C13E C16E C18E 105.9(8) . . ?
C13E C16E C19E 108.7(9) . . ?
C17E C16E C18E 117.7(11) . . ?
C17E C16E C19E 107.0(9) . . ?
C18E C16E C19E 107.1(10) . . ?
C16E C17E H17S 109.5 . . ?
C16E C17E H17T 111.4 . . ?
C16E C17E H17U 107.4 . . ?
H17S C17E H17T 109.5 . . ?
H17S C17E H17U 109.4 . . ?
H17T C17E H17U 109.5 . . ?
C16E C18E H18S 109.7 . . ?
C16E C18E H18T 108.3 . . ?
C16E C18E H18U 110.5 . . ?
H18S C18E H18T 109.5 . . ?
H18S C18E H18U 109.5 . . ?
H18T C18E H18U 109.4 . . ?
C16E C19E H19S 109.1 . . ?
C16E C19E H19T 108.9 . . ?
C16E C19E H19U 110.4 . . ?
H19S C19E H19T 109.4 . . ?
H19S C19E H19U 109.5 . . ?
H19T C19E H19U 109.4 . . ?
H20P C20E H20Q 109.5 . . ?
H20P C20E H20R 109.5 . . ?
H20Q C20E H20R 109.5 . . ?
N2E C20E H20P 111.0 . . ?
N2E C20E H20Q 108.5 . . ?
N2E C20E H20R 108.9 . . ?
H21K C21E H21L 108.4 . . ?
C22E C21E H21K 110.0 . . ?
C22E C21E H21L 110.0 . . ?
N2E C21E H21K 110.0 . . ?
N2E C21E H21L 110.0 . . ?
N2E C21E C22E 108.3(9) . . ?
N4E C22E C21E 122.9(10) . . ?
O2E C22E C21E 123.8(10) . . ?
O2E C22E N4E 113.1(10) . . ?
C24E C23E C28E 120.0 . . ?
O2E C23E C24E 107.8(6) . . ?
O2E C23E C28E 132.2(6) . . ?
C25E C24E C23E 120.0 . . ?
N4E C24E C23E 107.6(6) . . ?
N4E C24E C25E 132.3(6) . . ?
C24E C25E H25E 120.0 . . ?
C26E C25E C24E 120.0 . . ?
C26E C25E H25E 120.0 . . ?
C25E C26E C27E 120.0 . . ?
C25E C26E C29E 118.4(7) . . ?
C27E C26E C29E 121.4(7) . . ?
C26E C27E H27E 120.0 . . ?
C28E C27E C26E 120.0 . . ?
C28E C27E H27E 120.0 . . ?
C23E C28E H28E 120.0 . . ?
C27E C28E C23E 120.0 . . ?
C27E C28E H28E 120.0 . . ?
C26E C29E C30E 107.4(9) . . ?
C26E C29E C32E 108.7(10) . . ?
C31E C29E C26E 110.8(10) . . ?
C31E C29E C30E 109.1(10) . . ?
C31E C29E C32E 110.4(11) . . ?
C32E C29E C30E 110.4(11) . . ?
C29E C30E H30P 112.3 . . ?
C29E C30E H30Q 108.2 . . ?
C29E C30E H30R 108.0 . . ?
H30P C30E H30Q 109.5 . . ?
H30P C30E H30R 109.5 . . ?
H30Q C30E H30R 109.5 . . ?
C29E C31E H31P 108.9 . . ?
C29E C31E H31Q 110.0 . . ?
C29E C31E H31R 109.6 . . ?
H31P C31E H31Q 109.5 . . ?
H31P C31E H31R 109.4 . . ?
H31Q C31E H31R 109.5 . . ?
C29E C32E H32P 109.5 . . ?
C29E C32E H32Q 110.7 . . ?
C29E C32E H32R 108.3 . . ?
H32P C32E H32Q 109.5 . . ?
H32P C32E H32R 109.4 . . ?
H32Q C32E H32R 109.4 . . ?
Cl1E Co1E Cl2E 99.04(11) . . ?
N1E Co1E Cl1E 167.2(2) . . ?
N1E Co1E Cl2E 88.2(2) . . ?
N2E Co1E Cl1E 93.7(2) . . ?
N2E Co1E Cl2E 165.4(2) . . ?
N2E Co1E N1E 80.7(3) . . ?
N3E Co1E Cl1E 93.2(2) . . ?
N3E Co1E Cl2E 90.1(2) . . ?
N3E Co1E N1E 76.2(3) . . ?
N3E Co1E N2E 96.4(3) . . ?
N4E Co1E Cl1E 93.1(3) . . ?
N4E Co1E Cl2E 94.7(2) . . ?
N4E Co1E N1E 96.8(3) . . ?
N4E Co1E N2E 77.4(3) . . ?
N4E Co1E N3E 171.4(4) . . ?
C1E N1E Co1E 109.3(5) . . ?
C7E N1E C1E 112.3(8) . . ?
C7E N1E Co1E 110.2(7) . . ?
C8E N1E C1E 111.3(9) . . ?
C8E N1E C7E 107.6(7) . . ?
C8E N1E Co1E 105.9(6) . . ?
C6E N2E C20E 113.0(9) . . ?
C6E N2E Co1E 108.8(5) . . ?
C20E N2E Co1E 110.3(6) . . ?
C21E N2E C6E 109.6(9) . . ?
C21E N2E C20E 108.0(8) . . ?
C21E N2E Co1E 106.9(7) . . ?
C9E N3E C11E 104.5(7) . . ?
C9E N3E Co1E 113.7(6) . . ?
C11E N3E Co1E 141.2(6) . . ?
C22E N4E C24E 105.0(8) . . ?
C22E N4E Co1E 109.7(7) . . ?
C24E N4E Co1E 143.4(6) . . ?
C9E O1E C10E 102.7(7) . . ?
C22E O2E C23E 106.2(8) . . ?
C2F C1F H1F 107.2 . . ?
C6F C1F H1F 107.2 . . ?
C6F C1F C2F 113.1(7) . . ?
N1F C1F H1F 107.2 . . ?
N1F C1F C2F 112.9(9) . . ?
N1F C1F C6F 109.0(9) . . ?
C1F C2F H2FA 109.8 . . ?
C1F C2F H2FB 109.8 . . ?
H2FA C2F H2FB 108.3 . . ?
C3F C2F C1F 109.2(11) . . ?
C3F C2F H2FA 109.8 . . ?
C3F C2F H2FB 109.8 . . ?
C2F C3F H3FA 109.0 . . ?
C2F C3F H3FB 109.0 . . ?
H3FA C3F H3FB 107.8 . . ?
C4F C3F C2F 112.7(12) . . ?
C4F C3F H3FA 109.0 . . ?
C4F C3F H3FB 109.0 . . ?
C3F C4F H4FA 109.2 . . ?
C3F C4F H4FB 109.2 . . ?
H4FA C4F H4FB 107.9 . . ?
C5F C4F C3F 111.8(10) . . ?
C5F C4F H4FA 109.2 . . ?
C5F C4F H4FB 109.2 . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
C4F C5F C6F 110.9(9) . . ?
H5FA C5F H5FB 108.0 . . ?
C6F C5F H5FA 109.5 . . ?
C6F C5F H5FB 109.5 . . ?
C1F C6F C5F 107.8(11) . . ?
C1F C6F H6F 108.2 . . ?
C5F C6F H6F 108.2 . . ?
N2F C6F C1F 109.7(8) . . ?
N2F C6F C5F 114.7(9) . . ?
N2F C6F H6F 108.2 . . ?
H7FA C7F H7FB 109.4 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
N1F C7F H7FA 109.5 . . ?
N1F C7F H7FB 109.5 . . ?
N1F C7F H7FC 109.3 . . ?
H8FA C8F H8FB 108.6 . . ?
H8FC C8F H8FD 107.0 . . ?
C9F C8F H8FA 110.4 . . ?
C9F C8F H8FB 110.4 . . ?
C9G C8F H8FC 107.6 . . ?
C9G C8F H8FD 107.6 . . ?
C9G C8F N1F 119.0(13) . . ?
N1F C8F H8FA 110.4 . . ?
N1F C8F H8FB 110.4 . . ?
N1F C8F H8FC 107.6 . . ?
N1F C8F H8FD 107.6 . . ?
N1F C8F C9F 106.8(12) . . ?
N3F C9F C8F 125.1(15) . . ?
N3F C9F O1F 113.0(15) . . ?
O1F C9F C8F 121.9(17) . . ?
C8F C9G C11G 158.2(17) . . ?
N3G C9G C8F 115.0(15) . . ?
N3G C9G C11G 44.2(9) . . ?
N3G C9G O1G 127.1(16) . . ?
O1G C9G C8F 116.2(17) . . ?
O1G C9G C11G 83.1(12) . . ?
C11G C10G O1G 108.8(14) . . ?
C15G C10G C11G 119.6(17) . . ?
C15G C10G O1G 131.1(17) . . ?
C10G C11G C9G 72.4(11) . . ?
C10G C11G N3G 112.5(15) . . ?
C12G C11G C9G 167.5(16) . . ?
C12G C11G C10G 120.0(16) . . ?
C12G C11G N3G 127.5(18) . . ?
N3G C11G C9G 40.2(7) . . ?
C11G C12G H12G 121.3 . . ?
C11G C12G C13G 117.3(17) . . ?
C13G C12G H12G 121.3 . . ?
C12G C13G C16G 123.6(18) . . ?
C14G C13G C12G 121.7(17) . . ?
C14G C13G C16G 113.6(17) . . ?
C13G C14G H14G 121.3 . . ?
C15G C14G C13G 117.4(18) . . ?
C15G C14G H14G 121.3 . . ?
C14F C15F H15F 120.0 . . ?
C14F C15F C10F 120.0 . . ?
C10F C15F H15F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C15F C14F C13F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C13F C16F 116.9(10) . . ?
C12F C13F C14F 120.0 . . ?
C12F C13F C16F 123.0(10) . . ?
C13F C12F H12F 120.0 . . ?
C13F C12F C11F 120.0 . . ?
C11F C12F H12F 120.0 . . ?
C12F C11F N3F 137.0(12) . . ?
C10F C11F C12F 120.0 . . ?
C10F C11F N3F 102.4(12) . . ?
C15F C10F O1F 129.2(10) . . ?
C11F C10F C15F 120.0 . . ?
C11F C10F O1F 110.8(10) . . ?
C10G C15G H15G 119.8 . . ?
C14G C15G C10G 120.3(19) . . ?
C14G C15G H15G 119.8 . . ?
C13F C16F C17F 109.0(15) . . ?
C13F C16F C18F 110.1(15) . . ?
C17F C16F C18F 110.8(18) . . ?
C19F C16F C13F 108.2(13) . . ?
C19F C16F C17F 111.6(19) . . ?
C19F C16F C18F 107.1(16) . . ?
C13G C16G C18G 102.3(19) . . ?
C17G C16G C13G 115.3(19) . . ?
C17G C16G C18G 115(2) . . ?
C17G C16G C19G 106(2) . . ?
C19G C16G C13G 102.9(19) . . ?
C19G C16G C18G 114(2) . . ?
C16F C17F H17A 101.1 . . ?
C16F C17F H17B 107.3 . . ?
C16F C17F H17C 119.4 . . ?
H17A C17F H17B 109.4 . . ?
H17A C17F H17C 109.5 . . ?
H17B C17F H17C 109.5 . . ?
C16G C17G H17D 109.0 . . ?
C16G C17G H17E 108.4 . . ?
C16G C17G H17F 110.9 . . ?
H17D C17G H17E 109.5 . . ?
H17D C17G H17F 109.5 . . ?
H17E C17G H17F 109.5 . . ?
C16F C18F H18A 111.2 . . ?
C16F C18F H18B 111.9 . . ?
C16F C18F H18C 105.3 . . ?
H18A C18F H18B 109.4 . . ?
H18A C18F H18C 109.4 . . ?
H18B C18F H18C 109.5 . . ?
C16G C18G H18D 116.1 . . ?
C16G C18G H18E 104.8 . . ?
C16G C18G H18F 107.3 . . ?
H18D C18G H18E 109.5 . . ?
H18D C18G H18F 109.5 . . ?
H18E C18G H18F 109.4 . . ?
C16F C19F H19A 107.9 . . ?
C16F C19F H19B 111.2 . . ?
C16F C19F H19C 109.3 . . ?
H19A C19F H19B 109.5 . . ?
H19A C19F H19C 109.5 . . ?
H19B C19F H19C 109.5 . . ?
C16G C19G H19D 111.8 . . ?
C16G C19G H19E 107.1 . . ?
C16G C19G H19F 109.4 . . ?
H19D C19G H19E 109.5 . . ?
H19D C19G H19F 109.5 . . ?
H19E C19G H19F 109.5 . . ?
H20A C20F H20B 109.5 . . ?
H20A C20F H20C 109.5 . . ?
H20B C20F H20C 109.5 . . ?
N2F C20F H20A 109.6 . . ?
N2F C20F H20B 109.6 . . ?
N2F C20F H20C 109.1 . . ?
H21A C21F H21B 108.3 . . ?
C22F C21F H21A 109.9 . . ?
C22F C21F H21B 109.9 . . ?
N2F C21F H21A 109.9 . . ?
N2F C21F H21B 109.9 . . ?
N2F C21F C22F 108.8(10) . . ?
N4F C22F C21F 121.3(12) . . ?
N4F C22F O2F 114.0(11) . . ?
O2F C22F C21F 124.6(9) . . ?
C28F C23F C24F 120.0 . . ?
O2F C23F C28F 130.0(7) . . ?
O2F C23F C24F 109.9(7) . . ?
C23F C28F H28F 120.0 . . ?
C23F C28F C27F 120.0 . . ?
C27F C28F H28F 120.0 . . ?
C28F C27F H27F 120.0 . . ?
C26F C27F C28F 120.0 . . ?
C26F C27F H27F 120.0 . . ?
C27F C26F C25F 120.0 . . ?
C27F C26F C29F 124.6(8) . . ?
C25F C26F C29F 115.2(8) . . ?
C26F C25F H25F 120.0 . . ?
C24F C25F C26F 120.0 . . ?
C24F C25F H25F 120.0 . . ?
C25F C24F C23F 120.0 . . ?
N4F C24F C23F 109.3(6) . . ?
N4F C24F C25F 130.7(6) . . ?
C26F C29F C30F 108.1(12) . . ?
C26F C29F C31F 115.1(12) . . ?
C31F C29F C30F 103.2(12) . . ?
C32F C29F C26F 109.8(13) . . ?
C32F C29F C30F 115.8(16) . . ?
C32F C29F C31F 105.0(12) . . ?
C29F C30F H30A 109.6 . . ?
C29F C30F H30B 110.3 . . ?
C29F C30F H30C 108.5 . . ?
H30A C30F H30B 109.4 . . ?
H30A C30F H30C 109.5 . . ?
H30B C30F H30C 109.4 . . ?
C29F C31F H31A 110.6 . . ?
C29F C31F H31B 106.8 . . ?
C29F C31F H31C 110.9 . . ?
H31A C31F H31B 109.5 . . ?
H31A C31F H31C 109.5 . . ?
H31B C31F H31C 109.5 . . ?
C29F C32F H32A 106.1 . . ?
C29F C32F H32B 109.0 . . ?
C29F C32F H32C 113.2 . . ?
H32A C32F H32B 109.5 . . ?
H32A C32F H32C 109.5 . . ?
H32B C32F H32C 109.5 . . ?
Cl2F Co1F Cl1F 100.09(11) . . ?
N1F Co1F Cl1F 165.0(2) . . ?
N1F Co1F Cl2F 92.2(2) . . ?
N1F Co1F N2F 77.1(3) . . ?
N2F Co1F Cl1F 91.7(3) . . ?
N2F Co1F Cl2F 166.8(2) . . ?
N3F Co1F Cl1F 91.6(6) . . ?
N3F Co1F Cl2F 94.8(11) . . ?
N3F Co1F N1F 78.7(6) . . ?
N3F Co1F N2F 90.7(12) . . ?
N3F Co1F N4F 166.8(12) . . ?
N3G Co1F Cl1F 96.2(5) . . ?
N3G Co1F Cl2F 88.9(7) . . ?
N3G Co1F N1F 75.3(6) . . ?
N3G Co1F N2F 95.7(8) . . ?
N4F Co1F Cl1F 90.6(3) . . ?
N4F Co1F Cl2F 97.6(2) . . ?
N4F Co1F N1F 96.3(3) . . ?
N4F Co1F N2F 76.2(3) . . ?
N4F Co1F N3G 169.6(7) . . ?
C1F N1F C7F 111.7(7) . . ?
C1F N1F Co1F 111.5(7) . . ?
C7F N1F Co1F 108.6(6) . . ?
C8F N1F C1F 110.6(8) . . ?
C8F N1F C7F 110.5(8) . . ?
C8F N1F Co1F 103.6(6) . . ?
C6F N2F C20F 111.9(10) . . ?
C6F N2F C21F 108.1(10) . . ?
C6F N2F Co1F 110.0(6) . . ?
C20F N2F Co1F 109.9(6) . . ?
C21F N2F C20F 111.3(11) . . ?
C21F N2F Co1F 105.4(7) . . ?
C9F N3F C11F 110.2(16) . . ?
C9F N3F Co1F 108.2(13) . . ?
C11F N3F Co1F 133.6(17) . . ?
C9G N3G C11G 95.6(14) . . ?
C9G N3G Co1F 112.7(12) . . ?
C11G N3G Co1F 149.6(15) . . ?
C22F N4F Co1F 112.8(9) . . ?
C24F N4F C22F 103.6(9) . . ?
C24F N4F Co1F 141.8(6) . . ?
C9F O1F C10F 102.0(14) . . ?
C9G O1G C10G 95.4(15) . . ?
C23F O2F C22F 103.0(8) . . ?

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
C1 C2 C3 C4 54.6(15) . . . . ?
C1 C6 N2 C20 -83.9(9) . . . . ?
C1 C6 N2 C21 154.1(7) . . . . ?
C1 C6 N2 Co1 40.2(8) . . . . ?
C2 C1 C6 C5 52.5(11) . . . . ?
C2 C1 C6 N2 177.5(8) . . . . ?
C2 C1 N1 C7 41.3(12) . . . . ?
C2 C1 N1 C8 -77.7(11) . . . . ?
C2 C1 N1 Co1 163.2(8) . . . . ?
C2 C3 C4 C5 -54.9(14) . . . . ?
C3 C4 C5 C6 58.9(14) . . . . ?
C4 C5 C6 C1 -57.0(12) . . . . ?
C4 C5 C6 N2 179.4(10) . . . . ?
C5 C6 N2 C20 37.3(11) . . . . ?
C5 C6 N2 C21 -84.7(10) . . . . ?
C5 C6 N2 Co1 161.3(7) . . . . ?
C6 C1 C2 C3 -55.0(13) . . . . ?
C6 C1 N1 C7 -83.7(9) . . . . ?
C6 C1 N1 C8 157.4(8) . . . . ?
C6 C1 N1 Co1 38.3(9) . . . . ?
C8 C9 N3 C11 -178.0(10) . . . . ?
C8 C9 N3 Co1 -12.9(13) . . . . ?
C8 C9 O1 C10 -179.9(9) . . . . ?
C9 C8 N1 C1 -86.6(9) . . . . ?
C9 C8 N1 C7 149.4(8) . . . . ?
C9 C8 N1 Co1 33.9(9) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 N3 C9 -3.7(8) . . . . ?
C10 C11 N3 Co1 -160.5(7) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C10 O1 C9 -1.7(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 173.2(9) . . . . ?
C12 C11 N3 C9 177.9(7) . . . . ?
C12 C11 N3 Co1 21.1(14) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C16 C17 56.5(13) . . . . ?
C12 C13 C16 C18 -59.7(12) . . . . ?
C12 C13 C16 C19 -178.3(11) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C14 C13 C16 C17 -130.8(12) . . . . ?
C14 C13 C16 C18 113.1(11) . . . . ?
C14 C13 C16 C19 -5.5(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C11 N3 -178.6(7) . . . . ?
C15 C10 O1 C9 -179.3(7) . . . . ?
C16 C13 C14 C15 -172.4(10) . . . . ?
C21 C22 N4 C24 -178.0(9) . . . . ?
C21 C22 N4 Co1 -15.6(12) . . . . ?
C21 C22 O2 C23 177.6(9) . . . . ?
C22 C21 N2 C6 -80.7(10) . . . . ?
C22 C21 N2 C20 153.0(9) . . . . ?
C22 C21 N2 Co1 36.2(9) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C23 C24 N4 C22 1.1(8) . . . . ?
C23 C24 N4 Co1 -152.7(7) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C23 C24 N4 178.8(7) . . . . ?
C28 C23 O2 C22 -179.5(7) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C29 -177.3(7) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C29 C30 -14.0(12) . . . . ?
C27 C26 C29 C31 104.8(9) . . . . ?
C27 C26 C29 C32 -136.9(8) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C25 C24 N4 -178.5(8) . . . . ?
C25 C26 C29 C30 168.7(10) . . . . ?
C25 C26 C29 C31 -72.6(10) . . . . ?
C25 C26 C29 C32 45.8(11) . . . . ?
C25 C24 N4 C22 179.7(7) . . . . ?
C25 C24 N4 Co1 26.0(13) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 O2 C22 0.0(8) . . . . ?
C29 C26 C25 C24 177.3(7) . . . . ?
N1 C1 C2 C3 -179.4(10) . . . . ?
N1 C1 C6 C5 -178.5(8) . . . . ?
N1 C1 C6 N2 -53.6(10) . . . . ?
N1 C8 C9 N3 -16.1(14) . . . . ?
N1 C8 C9 O1 163.0(9) . . . . ?
N2 C21 C22 N4 -16.9(14) . . . . ?
N2 C21 C22 O2 166.4(9) . . . . ?
N3 C9 O1 C10 -0.7(11) . . . . ?
N3 C11 C12 C13 178.2(9) . . . . ?
N4 C22 O2 C23 0.8(12) . . . . ?
O1 C9 N3 C11 2.8(11) . . . . ?
O1 C9 N3 Co1 167.9(7) . . . . ?
O1 C10 C11 C12 -177.9(7) . . . . ?
O1 C10 C11 N3 3.5(7) . . . . ?
O1 C10 C15 C14 177.4(9) . . . . ?
O2 C22 N4 C24 -1.2(12) . . . . ?
O2 C22 N4 Co1 161.2(7) . . . . ?
O2 C23 C28 C27 179.4(8) . . . . ?
O2 C23 C24 C25 -179.5(7) . . . . ?
O2 C23 C24 N4 -0.7(7) . . . . ?
C1A C2A C3A C4A 55.4(13) . . . . ?
C1A C6A N2A C20A -87.7(10) . . . . ?
C1A C6A N2A C21A 150.6(8) . . . . ?
C1A C6A N2A Co1A 35.7(8) . . . . ?
C2A C1A C6A C5A 49.4(12) . . . . ?
C2A C1A C6A N2A 179.4(8) . . . . ?
C2A C1A N1A C7A 43.7(11) . . . . ?
C2A C1A N1A C8A -78.8(10) . . . . ?
C2A C1A N1A Co1A 166.0(7) . . . . ?
C2A C3A C4A C5A -60.2(13) . . . . ?
C3A C4A C5A C6A 62.8(13) . . . . ?
C4A C5A C6A C1A -59.2(13) . . . . ?
C4A C5A C6A N2A 174.4(10) . . . . ?
C5A C6A N2A C20A 41.4(12) . . . . ?
C5A C6A N2A C21A -80.3(11) . . . . ?
C5A C6A N2A Co1A 164.8(8) . . . . ?
C6A C1A C2A C3A -47.6(13) . . . . ?
C6A C1A N1A C7A -84.1(9) . . . . ?
C6A C1A N1A C8A 153.3(7) . . . . ?
C6A C1A N1A Co1A 38.2(8) . . . . ?
C8A C9A N3A C11A -178.5(10) . . . . ?
C8A C9A N3A Co1A -1.8(14) . . . . ?
C8A C9A O1A C10A 178.4(10) . . . . ?
C9A C8A N1A C1A -78.3(10) . . . . ?
C9A C8A N1A C7A 156.2(9) . . . . ?
C9A C8A N1A Co1A 40.0(9) . . . . ?
C10A C15A C14A C13A 0.0 . . . . ?
C10A C11A N3A C9A 2.5(8) . . . . ?
C10A C11A N3A Co1A -172.5(8) . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C15A C10A C11A N3A 178.9(7) . . . . ?
C15A C10A O1A C9A 179.2(7) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C15A C14A C13A C16A -177.1(8) . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C14A C13A C16A C17A -46.2(11) . . . . ?
C14A C13A C16A C18A -167.5(8) . . . . ?
C14A C13A C16A C19A 63.8(13) . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C13A C12A C11A N3A -178.5(9) . . . . ?
C12A C13A C16A C17A 136.7(9) . . . . ?
C12A C13A C16A C18A 15.4(13) . . . . ?
C12A C13A C16A C19A -113.3(12) . . . . ?
C12A C11A N3A C9A -178.9(7) . . . . ?
C12A C11A N3A Co1A 6.2(15) . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
C11A C10A O1A C9A -1.4(8) . . . . ?
C16A C13A C12A C11A 177.1(8) . . . . ?
C21A C22A N4A C23A -174.5(9) . . . . ?
C21A C22A N4A Co1A 1.7(12) . . . . ?
C21A C22A O2A C24A 176.9(8) . . . . ?
C22A C21A N2A C6A -78.0(10) . . . . ?
C22A C21A N2A C20A 157.4(8) . . . . ?
C22A C21A N2A Co1A 42.3(8) . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C24A C23A N4A C22A -0.3(7) . . . . ?
C24A C23A N4A Co1A -174.3(6) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C24A O2A C22A -3.6(6) . . . . ?
C23A C28A C27A C26A 0.0 . . . . ?
C23A C28A C27A C29A 175.5(7) . . . . ?
C28A C23A N4A C22A 178.6(6) . . . . ?
C28A C23A N4A Co1A 4.6(11) . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C27A C29A C30A 114.8(7) . . . . ?
C28A C27A C29A C31A -121.4(10) . . . . ?
C28A C27A C29A C32A -2.3(10) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C26A C27A C29A C30A -69.5(8) . . . . ?
C26A C27A C29A C31A 54.3(11) . . . . ?
C26A C27A C29A C32A 173.4(7) . . . . ?
C25A C24A C23A C28A 0.0 . . . . ?
C25A C24A C23A N4A 179.1(5) . . . . ?
C25A C24A O2A C22A -179.4(5) . . . . ?
C29A C27A C26A C25A -175.9(6) . . . . ?
N1A C1A C2A C3A -177.6(9) . . . . ?
N1A C1A C6A C5A 179.9(8) . . . . ?
N1A C1A C6A N2A -50.1(10) . . . . ?
N1A C8A C9A N3A -28.5(15) . . . . ?
N1A C8A C9A O1A 156.9(9) . . . . ?
N2A C21A C22A N4A -33.7(13) . . . . ?
N2A C21A C22A O2A 154.4(7) . . . . ?
N3A C9A O1A C10A 3.3(12) . . . . ?
N4A C22A O2A C24A 3.7(9) . . . . ?
N4A C23A C28A C27A -178.8(7) . . . . ?
O1A C9A N3A C11A -3.6(11) . . . . ?
O1A C9A N3A Co1A 173.1(7) . . . . ?
O1A C10A C15A C14A 179.3(9) . . . . ?
O1A C10A C11A C12A -179.5(7) . . . . ?
O1A C10A C11A N3A -0.6(7) . . . . ?
O2A C22A N4A C23A -2.1(9) . . . . ?
O2A C22A N4A Co1A 174.1(5) . . . . ?
O2A C24A C23A C28A -176.4(5) . . . . ?
O2A C24A C23A N4A 2.7(5) . . . . ?
O2A C24A C25A C26A 175.4(6) . . . . ?
C1C C2C C3C C4C 58.7(16) . . . . ?
C1C C6C N2C C20C -83.7(13) . . . . ?
C1C C6C N2C C21C 152.8(10) . . . . ?
C1C C6C N2C Co1C 37.4(10) . . . . ?
C2C C1C C6C C5C 52.8(13) . . . . ?
C2C C1C C6C N2C -178.1(10) . . . . ?
C2C C1C N1C C7C 38.2(13) . . . . ?
C2C C1C N1C C8C -84.8(12) . . . . ?
C2C C1C N1C Co1C 161.0(9) . . . . ?
C2C C3C C4C C5C -51.6(15) . . . . ?
C3C C4C C5C C6C 54.3(15) . . . . ?
C4C C5C C6C C1C -55.5(14) . . . . ?
C4C C5C C6C N2C 178.5(10) . . . . ?
C5C C6C N2C C20C 43.7(13) . . . . ?
C5C C6C N2C C21C -79.9(11) . . . . ?
C5C C6C N2C Co1C 164.7(7) . . . . ?
C6C C1C C2C C3C -58.9(16) . . . . ?
C6C C1C N1C C7C -79.8(10) . . . . ?
C6C C1C N1C C8C 157.3(9) . . . . ?
C6C C1C N1C Co1C 43.1(10) . . . . ?
C8C C9C N3C C11C -175.1(12) . . . . ?
C8C C9C N3C Co1C -4.7(17) . . . . ?
C8C C9C O1C C10C 175.2(12) . . . . ?
C9C C8C N1C C1C -78.3(12) . . . . ?
C9C C8C N1C C7C 157.8(10) . . . . ?
C9C C8C N1C Co1C 37.1(13) . . . . ?
C10C C11C C12C C13C 0.0 . . . . ?
C10C C11C N3C C9C 1.8(10) . . . . ?
C10C C11C N3C Co1C -163.0(10) . . . . ?
C11C C10C C15C C14C 0.0 . . . . ?
C11C C10C O1C C9C -0.9(10) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C11C C12C C13C C16C -179.1(9) . . . . ?
C12C C11C N3C C9C 177.4(8) . . . . ?
C12C C11C N3C Co1C 12.7(17) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C12C C13C C16C C17C 3.3(15) . . . . ?
C12C C13C C16C C18C -115.9(11) . . . . ?
C12C C13C C16C C19C 126.2(13) . . . . ?
C13C C14C C15C C10C 0.0 . . . . ?
C14C C13C C16C C17C -175.8(11) . . . . ?
C14C C13C C16C C18C 65.0(11) . . . . ?
C14C C13C C16C C19C -52.9(14) . . . . ?
C15C C10C C11C C12C 0.0 . . . . ?
C15C C10C C11C N3C 176.3(7) . . . . ?
C15C C10C O1C C9C -177.2(8) . . . . ?
C16C C13C C14C C15C 179.1(8) . . . . ?
C21C C22C N4C C24C -179.5(9) . . . . ?
C21C C22C N4C Co1C -4.4(12) . . . . ?
C21C C22C O2C C23C -178.8(8) . . . . ?
C22C C21C N2C C6C -80.5(10) . . . . ?
C22C C21C N2C C20C 154.9(9) . . . . ?
C22C C21C N2C Co1C 36.9(8) . . . . ?
C23C C24C C25C C26C 1.0(11) . . . . ?
C23C C24C N4C C22C -2.9(9) . . . . ?
C23C C24C N4C Co1C -175.4(7) . . . . ?
C24C C23C C28C C27C 1.0(12) . . . . ?
C24C C23C O2C C22C -1.7(8) . . . . ?
C24C C25C C26C C27C -0.6(12) . . . . ?
C24C C25C C26C C29C 176.9(7) . . . . ?
C25C C24C N4C C22C 175.5(9) . . . . ?
C25C C24C N4C Co1C 3.0(15) . . . . ?
C25C C26C C27C C28C 0.3(12) . . . . ?
C25C C26C C29C C30C 120.9(9) . . . . ?
C25C C26C C29C C31C -119.9(10) . . . . ?
C25C C26C C29C C32C 3.4(12) . . . . ?
C26C C27C C28C C23C -0.5(11) . . . . ?
C27C C26C C29C C30C -61.7(10) . . . . ?
C27C C26C C29C C31C 57.5(12) . . . . ?
C27C C26C C29C C32C -179.1(8) . . . . ?
C28C C23C C24C C25C -1.3(12) . . . . ?
C28C C23C C24C N4C 177.4(8) . . . . ?
C28C C23C O2C C22C -176.2(8) . . . . ?
C29C C26C C27C C28C -177.3(7) . . . . ?
N1C C1C C2C C3C 179.5(11) . . . . ?
N1C C1C C6C C5C 175.8(8) . . . . ?
N1C C1C C6C N2C -55.1(12) . . . . ?
N1C C8C C9C N3C -24.5(19) . . . . ?
N1C C8C C9C O1C 163.1(12) . . . . ?
N2C C21C C22C N4C -24.3(13) . . . . ?
N2C C21C C22C O2C 154.4(8) . . . . ?
N3C C9C O1C C10C 2.3(15) . . . . ?
N3C C11C C12C C13C -175.2(9) . . . . ?
N4C C22C O2C C23C 0.0(10) . . . . ?
N4C C24C C25C C26C -177.3(8) . . . . ?
O1C C9C N3C C11C -2.6(15) . . . . ?
O1C C9C N3C Co1C 167.7(9) . . . . ?
O1C C10C C11C C12C -176.8(7) . . . . ?
O1C C10C C11C N3C -0.5(8) . . . . ?
O1C C10C C15C C14C 175.9(9) . . . . ?
O2C C22C N4C C24C 1.8(10) . . . . ?
O2C C22C N4C Co1C 176.9(6) . . . . ?
O2C C23C C24C C25C -175.8(6) . . . . ?
O2C C23C C24C N4C 2.8(8) . . . . ?
O2C C23C C28C C27C 174.4(7) . . . . ?
C1D C2D C3D C4D 60.7(17) . . . . ?
C1D C6D N2D C20D -82.9(9) . . . . ?
C1D C6D N2D C21D 154.0(8) . . . . ?
C1D C6D N2D Co1D 35.7(10) . . . . ?
C2D C1D C6D C5D 55.9(14) . . . . ?
C2D C1D C6D N2D -177.3(9) . . . . ?
C2D C1D N1D C7D 41.7(13) . . . . ?
C2D C1D N1D C8D -80.0(12) . . . . ?
C2D C1D N1D Co1D 166.3(9) . . . . ?
C2D C3D C4D C5D -62.0(17) . . . . ?
C3D C4D C5D C6D 58.6(17) . . . . ?
C4D C5D C6D C1D -58.7(16) . . . . ?
C4D C5D C6D N2D 175.0(12) . . . . ?
C5D C6D N2D C20D 45.8(12) . . . . ?
C5D C6D N2D C21D -77.2(11) . . . . ?
C5D C6D N2D Co1D 164.4(8) . . . . ?
C6D C1D C2D C3D -53.5(15) . . . . ?
C6D C1D N1D C7D -82.7(10) . . . . ?
C6D C1D N1D C8D 155.6(9) . . . . ?
C6D C1D N1D Co1D 41.9(10) . . . . ?
C8D C9D N3D C11D -172.5(9) . . . . ?
C8D C9D N3D Co1D 1.7(12) . . . . ?
C8D C9D O1D C10D 175.5(8) . . . . ?
C9D C8D N1D C1D -78.0(9) . . . . ?
C9D C8D N1D C7D 157.2(8) . . . . ?
C9D C8D N1D Co1D 38.0(8) . . . . ?
C10D C11D C12D C13D -1.0(14) . . . . ?
C10D C11D N3D C9D -1.1(10) . . . . ?
C10D C11D N3D Co1D -172.0(8) . . . . ?
C11D C10D C15D C14D 2.9(13) . . . . ?
C11D C10D O1D C9D -4.9(8) . . . . ?
C11D C12D C13D C14D 1.9(14) . . . . ?
C11D C12D C13D C16D 178.0(9) . . . . ?
C12D C11D N3D C9D -179.6(10) . . . . ?
C12D C11D N3D Co1D 9.5(17) . . . . ?
C12D C13D C14D C15D -0.4(15) . . . . ?
C12D C13D C16D C17D 12.8(15) . . . . ?
C12D C13D C16D C18D -112.1(15) . . . . ?
C12D C13D C16D C19D 128.7(13) . . . . ?
C12D C13D C16D C35 36(2) . . . . ?
C12D C13D C16D C38 -65(2) . . . . ?
C12D C13D C16D C39 175(2) . . . . ?
C13D C14D C15D C10D -1.9(14) . . . . ?
C14D C13D C16D C17D -171.1(11) . . . . ?
C14D C13D C16D C18D 64.1(16) . . . . ?
C14D C13D C16D C19D -55.2(13) . . . . ?
C14D C13D C16D C35 -147(2) . . . . ?
C14D C13D C16D C38 110.7(19) . . . . ?
C14D C13D C16D C39 -9(3) . . . . ?
C15D C10D C11D C12D -1.5(13) . . . . ?
C15D C10D C11D N3D 179.8(7) . . . . ?
C15D C10D O1D C9D 179.5(8) . . . . ?
C16D C13D C14D C15D -176.8(9) . . . . ?
C21D C22D N4D C24D 178.7(9) . . . . ?
C21D C22D N4D Co1D -12.6(11) . . . . ?
C21D C22D O2D C23D -178.8(9) . . . . ?
C22D C21D N2D C6D -81.6(9) . . . . ?
C22D C21D N2D C20D 154.6(8) . . . . ?
C22D C21D N2D Co1D 37.4(9) . . . . ?
C24D C25D C26D C27D 0.0 . . . . ?
C24D C25D C26D C29D -170.4(10) . . . . ?
C24D C23D O2D C22D 2.8(9) . . . . ?
C25D C24D C23D C28D 0.0 . . . . ?
C25D C24D C23D O2D 179.8(8) . . . . ?
C25D C24D N4D C22D 177.2(7) . . . . ?
C25D C24D N4D Co1D 15.1(14) . . . . ?
C25D C26D C27D C28D 0.0 . . . . ?
C25D C26D C29D C30D -22.8(14) . . . . ?
C25D C26D C29D C31D -144.3(11) . . . . ?
C25D C26D C29D C32D 97.0(13) . . . . ?
C26D C27D C28D C23D 0.0 . . . . ?
C27D C26D C29D C30D 166.6(9) . . . . ?
C27D C26D C29D C31D 45.1(12) . . . . ?
C27D C26D C29D C32D -73.6(13) . . . . ?
C27D C28D C23D C24D 0.0 . . . . ?
C27D C28D C23D O2D -179.8(10) . . . . ?
C28D C23D O2D C22D -177.4(7) . . . . ?
C23D C24D C25D C26D 0.0 . . . . ?
C23D C24D N4D C22D -3.1(8) . . . . ?
C23D C24D N4D Co1D -165.2(7) . . . . ?
C29D C26D C27D C28D 170.7(10) . . . . ?
N1D C1D C2D C3D -178.1(11) . . . . ?
N1D C1D C6D C5D -179.6(9) . . . . ?
N1D C1D C6D N2D -52.8(11) . . . . ?
N1D C8D C9D N3D -29.1(13) . . . . ?
N1D C8D C9D O1D 161.0(7) . . . . ?
N2D C21D C22D N4D -17.6(13) . . . . ?
N2D C21D C22D O2D 155.5(9) . . . . ?
N3D C9D O1D C10D 4.5(9) . . . . ?
N3D C11D C12D C13D 177.4(9) . . . . ?
N4D C22D O2D C23D -5.3(12) . . . . ?
N4D C24D C25D C26D 179.7(9) . . . . ?
N4D C24D C23D C28D -179.8(7) . . . . ?
N4D C24D C23D O2D 0.1(7) . . . . ?
O1D C9D N3D C11D -2.3(10) . . . . ?
O1D C9D N3D Co1D 171.9(5) . . . . ?
O1D C10D C11D C12D -177.3(8) . . . . ?
O1D C10D C11D N3D 3.9(9) . . . . ?
O1D C10D C15D C14D 178.0(8) . . . . ?
O2D C22D N4D C24D 5.4(11) . . . . ?
O2D C22D N4D Co1D 174.0(7) . . . . ?
C1E C2E C3E C4E 55.6(18) . . . . ?
C1E C6E N2E C20E -83.6(10) . . . . ?
C1E C6E N2E C21E 155.8(9) . . . . ?
C1E C6E N2E Co1E 39.2(10) . . . . ?
C2E C1E C6E C5E 47.3(12) . . . . ?
C2E C1E C6E N2E -179.7(9) . . . . ?
C2E C1E N1E C7E 39.6(13) . . . . ?
C2E C1E N1E C8E -81.2(12) . . . . ?
C2E C1E N1E Co1E 162.2(9) . . . . ?
C2E C3E C4E C5E -58.9(17) . . . . ?
C3E C4E C5E C6E 58.4(17) . . . . ?
C4E C5E C6E C1E -50.6(15) . . . . ?
C4E C5E C6E N2E 178.2(12) . . . . ?
C5E C6E N2E C20E 46.0(13) . . . . ?
C5E C6E N2E C21E -74.6(12) . . . . ?
C5E C6E N2E Co1E 168.8(8) . . . . ?
C6E C1E C2E C3E -50.3(16) . . . . ?
C6E C1E N1E C7E -89.2(9) . . . . ?
C6E C1E N1E C8E 150.0(8) . . . . ?
C6E C1E N1E Co1E 33.4(9) . . . . ?
C8E C9E N3E C11E -171.1(9) . . . . ?
C8E C9E N3E Co1E 2.8(13) . . . . ?
C8E C9E O1E C10E 169.6(10) . . . . ?
C9E C8E N1E C1E -77.3(11) . . . . ?
C9E C8E N1E C7E 159.2(9) . . . . ?
C9E C8E N1E Co1E 41.4(10) . . . . ?
C10E C15E C14E C13E 0.0 . . . . ?
C10E C11E N3E C9E 4.8(9) . . . . ?
C10E C11E N3E Co1E -166.1(7) . . . . ?
C15E C10E C11E C12E 0.0 . . . . ?
C15E C10E C11E N3E 179.0(7) . . . . ?
C15E C10E O1E C9E 177.2(7) . . . . ?
C15E C14E C13E C12E 0.0 . . . . ?
C15E C14E C13E C16E -177.8(8) . . . . ?
C14E C13E C12E C11E 0.0 . . . . ?
C14E C13E C16E C17E -135.5(10) . . . . ?
C14E C13E C16E C18E 96.3(9) . . . . ?
C14E C13E C16E C19E -18.6(10) . . . . ?
C13E C12E C11E C10E 0.0 . . . . ?
C13E C12E C11E N3E -178.7(10) . . . . ?
C12E C13E C16E C17E 46.6(12) . . . . ?
C12E C13E C16E C18E -81.6(10) . . . . ?
C12E C13E C16E C19E 163.6(8) . . . . ?
C12E C11E N3E C9E -176.3(8) . . . . ?
C12E C11E N3E Co1E 12.7(15) . . . . ?
C11E C10E C15E C14E 0.0 . . . . ?
C11E C10E O1E C9E -1.8(9) . . . . ?
C16E C13E C12E C11E 177.8(8) . . . . ?
C21E C22E N4E C24E -179.6(13) . . . . ?
C21E C22E N4E Co1E -11.4(16) . . . . ?
C21E C22E O2E C23E -178.3(13) . . . . ?
C22E C21E N2E C6E -81.2(12) . . . . ?
C22E C21E N2E C20E 155.2(10) . . . . ?
C22E C21E N2E Co1E 36.6(11) . . . . ?
C23E C24E C25E C26E 0.0 . . . . ?
C23E C24E N4E C22E -4.8(11) . . . . ?
C23E C24E N4E Co1E -165.9(11) . . . . ?
C24E C23E C28E C27E 0.0 . . . . ?
C24E C23E O2E C22E -0.4(13) . . . . ?
C24E C25E C26E C27E 0.0 . . . . ?
C24E C25E C26E C29E 175.9(10) . . . . ?
C25E C24E N4E C22E 176.4(10) . . . . ?
C25E C24E N4E Co1E 15(2) . . . . ?
C25E C26E C27E C28E 0.0 . . . . ?
C25E C26E C29E C30E -55.3(12) . . . . ?
C25E C26E C29E C31E -174.4(10) . . . . ?
C25E C26E C29E C32E 64.1(12) . . . . ?
C26E C27E C28E C23E 0.0 . . . . ?
C27E C26E C29E C30E 120.5(10) . . . . ?
C27E C26E C29E C31E 1.5(14) . . . . ?
C27E C26E C29E C32E -120.0(11) . . . . ?
C28E C23E C24E C25E 0.0 . . . . ?
C28E C23E C24E N4E -179.0(10) . . . . ?
C28E C23E O2E C22E -177.7(10) . . . . ?
C29E C26E C27E C28E -175.8(10) . . . . ?
N1E C1E C2E C3E -176.7(12) . . . . ?
N1E C1E C6E C5E 177.0(8) . . . . ?
N1E C1E C6E N2E -50.0(11) . . . . ?
N1E C8E C9E N3E -32.0(14) . . . . ?
N1E C8E C9E O1E 164.4(10) . . . . ?
N2E C21E C22E N4E -18.4(18) . . . . ?
N2E C21E C22E O2E 156.7(13) . . . . ?
N3E C9E O1E C10E 5.4(13) . . . . ?
N4E C22E O2E C23E -2.9(16) . . . . ?
N4E C24E C25E C26E 178.7(13) . . . . ?
O1E C9E N3E C11E -6.6(12) . . . . ?
O1E C9E N3E Co1E 167.2(7) . . . . ?
O1E C10E C15E C14E -178.9(10) . . . . ?
O1E C10E C11E C12E 179.1(8) . . . . ?
O1E C10E C11E N3E -1.8(8) . . . . ?
O2E C22E N4E C24E 4.9(15) . . . . ?
O2E C22E N4E Co1E 173.0(9) . . . . ?
O2E C23E C24E C25E -177.7(11) . . . . ?
O2E C23E C24E N4E 3.3(10) . . . . ?
O2E C23E C28E C27E 177.1(14) . . . . ?
C1F C2F C3F C4F 52.7(13) . . . . ?
C1F C6F N2F C20F -79.7(11) . . . . ?
C1F C6F N2F C21F 157.4(9) . . . . ?
C1F C6F N2F Co1F 42.8(10) . . . . ?
C2F C1F C6F C5F 54.4(11) . . . . ?
C2F C1F C6F N2F 179.9(9) . . . . ?
C2F C1F N1F C7F 41.9(12) . . . . ?
C2F C1F N1F C8F -81.5(10) . . . . ?
C2F C1F N1F Co1F 163.7(7) . . . . ?
C2F C3F C4F C5F -58.9(14) . . . . ?
C3F C4F C5F C6F 60.6(15) . . . . ?
C4F C5F C6F C1F -57.9(13) . . . . ?
C4F C5F C6F N2F 179.6(12) . . . . ?
C5F C6F N2F C20F 41.7(14) . . . . ?
C5F C6F N2F C21F -81.1(13) . . . . ?
C5F C6F N2F Co1F 164.2(9) . . . . ?
C6F C1F C2F C3F -52.7(12) . . . . ?
C6F C1F N1F C7F -84.6(10) . . . . ?
C6F C1F N1F C8F 151.9(8) . . . . ?
C6F C1F N1F Co1F 37.2(8) . . . . ?
C8F C9F N3F C11F -167(2) . . . . ?
C8F C9F N3F Co1F -14(4) . . . . ?
C8F C9F O1F C10F 173(2) . . . . ?
C8F C9G N3G C11G 172(3) . . . . ?
C8F C9G N3G Co1F -19(4) . . . . ?
C8F C9G O1G C10G -173(3) . . . . ?
C9F C8F N1F C1F -81.7(14) . . . . ?
C9F C8F N1F C7F 154.1(13) . . . . ?
C9F C8F N1F Co1F 37.9(13) . . . . ?
C9G C8F N1F C1F -85(2) . . . . ?
C9G C8F N1F C7F 150.3(19) . . . . ?
C9G C8F N1F Co1F 34(2) . . . . ?
C9G C11G C12G C13G -160(9) . . . . ?
C9G C11G N3G Co1F -159(5) . . . . ?
C10G C11G C12G C13G 10(3) . . . . ?
C10G C11G N3G C9G -3(3) . . . . ?
C10G C11G N3G Co1F -162(3) . . . . ?
C11G C9G N3G Co1F 169(3) . . . . ?
C11G C9G O1G C10G -3.4(17) . . . . ?
C11G C10G C15G C14G 13(4) . . . . ?
C11G C10G O1G C9G 5(3) . . . . ?
C11G C12G C13G C14G -16(3) . . . . ?
C11G C12G C13G C16G 176(2) . . . . ?
C12G C11G N3G C9G 177(3) . . . . ?
C12G C11G N3G Co1F 18(6) . . . . ?
C12G C13G C14G C15G 21(4) . . . . ?
C12G C13G C16G C17G 160(2) . . . . ?
C12G C13G C16G C18G -75(3) . . . . ?
C12G C13G C16G C19G 44(3) . . . . ?
C13G C14G C15G C10G -19(4) . . . . ?
C14G C13G C16G C17G -9(3) . . . . ?
C14G C13G C16G C18G 117(2) . . . . ?
C14G C13G C16G C19G -124(2) . . . . ?
C15F C14F C13F C12F 0.0 . . . . ?
C15F C14F C13F C16F -177.5(13) . . . . ?
C15F C10F O1F C9F 179.3(16) . . . . ?
C14F C15F C10F C11F 0.0 . . . . ?
C14F C15F C10F O1F 179.0(18) . . . . ?
C14F C13F C12F C11F 0.0 . . . . ?
C14F C13F C16F C17F -72.4(19) . . . . ?
C14F C13F C16F C18F 49.3(18) . . . . ?
C14F C13F C16F C19F 166.0(11) . . . . ?
C13F C12F C11F C10F 0.0 . . . . ?
C13F C12F C11F N3F 169(3) . . . . ?
C12F C13F C16F C17F 110.1(18) . . . . ?
C12F C13F C16F C18F -128.1(16) . . . . ?
C12F C13F C16F C19F -11.4(18) . . . . ?
C12F C11F C10F C15F 0.0 . . . . ?
C12F C11F C10F O1F -179.2(15) . . . . ?
C12F C11F N3F C9F 177.0(19) . . . . ?
C12F C11F N3F Co1F 33(5) . . . . ?
C11F C10F O1F C9F -1.6(19) . . . . ?
C10F C15F C14F C13F 0.0 . . . . ?
C10F C11F N3F C9F -13(3) . . . . ?
C10F C11F N3F Co1F -157(3) . . . . ?
C15G C10G C11G C9G 169(2) . . . . ?
C15G C10G C11G C12G -8(3) . . . . ?
C15G C10G C11G N3G 171(2) . . . . ?
C15G C10G O1G C9G -167(3) . . . . ?
C16F C13F C12F C11F 177.4(14) . . . . ?
C16G C13G C14G C15G -171(2) . . . . ?
C21F C22F N4F C24F -174.7(11) . . . . ?
C21F C22F N4F Co1F -6.5(14) . . . . ?
C21F C22F O2F C23F 177.5(11) . . . . ?
C22F C21F N2F C6F -78.7(12) . . . . ?
C22F C21F N2F C20F 158.1(10) . . . . ?
C22F C21F N2F Co1F 39.0(11) . . . . ?
C23F C28F C27F C26F 0.0 . . . . ?
C23F C24F N4F C22F -3.9(10) . . . . ?
C23F C24F N4F Co1F -166.2(9) . . . . ?
C28F C23F C24F C25F 0.0 . . . . ?
C28F C23F C24F N4F -177.6(8) . . . . ?
C28F C23F O2F C22F 179.4(7) . . . . ?
C28F C27F C26F C25F 0.0 . . . . ?
C28F C27F C26F C29F -174.3(11) . . . . ?
C27F C26F C25F C24F 0.0 . . . . ?
C27F C26F C29F C30F -123.1(11) . . . . ?
C27F C26F C29F C31F 122.2(10) . . . . ?
C27F C26F C29F C32F 4.1(17) . . . . ?
C26F C25F C24F C23F 0.0 . . . . ?
C26F C25F C24F N4F 177.0(11) . . . . ?
C25F C26F C29F C30F 62.4(13) . . . . ?
C25F C26F C29F C31F -52.3(13) . . . . ?
C25F C26F C29F C32F -170.5(13) . . . . ?
C25F C24F N4F C22F 178.8(8) . . . . ?
C25F C24F N4F Co1F 16.5(17) . . . . ?
C24F C23F C28F C27F 0.0 . . . . ?
C24F C23F O2F C22F -3.4(9) . . . . ?
C29F C26F C25F C24F 174.8(10) . . . . ?
N1F C1F C2F C3F -177.0(9) . . . . ?
N1F C1F C6F C5F -179.2(8) . . . . ?
N1F C1F C6F N2F -53.7(11) . . . . ?
N1F C8F C9F N3F -19(3) . . . . ?
N1F C8F C9F O1F 161(2) . . . . ?
N1F C8F C9G C11G 4(8) . . . . ?
N1F C8F C9G N3G -11(4) . . . . ?
N1F C8F C9G O1G 155(2) . . . . ?
N2F C21F C22F N4F -24.5(16) . . . . ?
N2F C21F C22F O2F 159.3(10) . . . . ?
N3F C9F O1F C10F -7(3) . . . . ?
N3F C11F C10F C15F -172(2) . . . . ?
N3F C11F C10F O1F 8(2) . . . . ?
N3G C9G O1G C10G -9(4) . . . . ?
N3G C11G C12G C13G -170(3) . . . . ?
N4F C22F O2F C23F 1.0(12) . . . . ?
O1F C9F N3F C11F 13(4) . . . . ?
O1F C9F N3F Co1F 166(2) . . . . ?
O1G C9G N3G C11G 8(4) . . . . ?
O1G C9G N3G Co1F 176(3) . . . . ?
O1G C10G C11G C9G -3.6(19) . . . . ?
O1G C10G C11G C12G 179(2) . . . . ?
O1G C10G C11G N3G -2(3) . . . . ?
O1G C10G C15G C14G -176(2) . . . . ?
O2F C22F N4F C24F 1.9(12) . . . . ?
O2F C22F N4F Co1F 170.1(7) . . . . ?
O2F C23F C28F C27F 176.9(11) . . . . ?
O2F C23F C24F C25F -177.5(9) . . . . ?
O2F C23F C24F N4F 4.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.221 0.000 1789.5 320.6 ?
2 0.000 -0.273 0.500 1983.4 512.3 ?
3 0.500 0.721 0.000 1789.5 320.6 ?
4 0.500 0.227 0.500 1983.4 512.3 ?

_smtbx_masks_void_probe_radius   1.8
_smtbx_masks_void_truncation_radius 1.8
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_211220a_0m
_database_code_depnum_ccdc_archive 'CCDC 2131091'
loop_
_audit_author_name
_audit_author_address
'LiangNeng Wang'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-21
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N2 O2 P'
_chemical_formula_sum            'C30 H25 N2 O2 P'
_chemical_formula_weight         476.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0468(10)
_cell_length_b                   5.7528(5)
_cell_length_c                   17.6094(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.722(2)
_cell_angle_gamma                90
_cell_volume                     1206.27(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      60.17
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28820
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.364
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III 28detector'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                5212
_reflns_number_total             5383
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2256 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_coef       0.0157(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+0.1644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C13(H13) 
2.b Secondary CH2 refined with riding coordinates: 
 C20(H20A,H20B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), 
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), 
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30) 
;
_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
C1 C 0.33409(13) 0.2938(3) 0.20099(9) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.30507(16) 0.1507(3) 0.13798(10) 0.0361(4) Uani 1 1 d . . . . .
H2 H 0.341275 0.004763 0.135523 0.043 Uiso 1 1 calc R U . . .
C3 C 0.22258(17) 0.2209(4) 0.07808(10) 0.0446(5) Uani 1 1 d . . . . .
H3 H 0.202738 0.122874 0.034730 0.054 Uiso 1 1 calc R U . . .
C4 C 0.16988(17) 0.4320(4) 0.08171(11) 0.0422(5) Uani 1 1 d . . . . .
H4 H 0.113430 0.479054 0.040966 0.051 Uiso 1 1 calc R U . . .
C5 C 0.19887(16) 0.5759(4) 0.14448(12) 0.0425(4) Uani 1 1 d . . . . .
H5 H 0.162246 0.721388 0.146834 0.051 Uiso 1 1 calc R U . . .
C6 C 0.28131(16) 0.5081(3) 0.20397(11) 0.0359(4) Uani 1 1 d . . . . .
H6 H 0.301790 0.607821 0.246793 0.043 Uiso 1 1 calc R U . . .
C7 C 0.39620(13) 0.2750(3) 0.36612(9) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.33446(14) 0.1080(3) 0.39951(10) 0.0306(3) Uani 1 1 d . . . . .
H8 H 0.317806 -0.037041 0.374595 0.037 Uiso 1 1 calc R U . . .
C9 C 0.29733(15) 0.1534(3) 0.46904(10) 0.0357(4) Uani 1 1 d . . . . .
H9 H 0.254472 0.040311 0.491158 0.043 Uiso 1 1 calc R U . . .
C10 C 0.32279(17) 0.3630(4) 0.50597(10) 0.0383(4) Uani 1 1 d . . . . .
H10 H 0.298051 0.393125 0.553736 0.046 Uiso 1 1 calc R U . . .
C11 C 0.38436(17) 0.5294(4) 0.47345(10) 0.0374(4) Uani 1 1 d . . . . .
H11 H 0.402189 0.672878 0.499159 0.045 Uiso 1 1 calc R U . . .
C12 C 0.42007(15) 0.4866(3) 0.40317(10) 0.0316(4) Uani 1 1 d . . . . .
H12 H 0.460836 0.602176 0.380482 0.038 Uiso 1 1 calc R U . . .
C13 C 0.56260(13) 0.3799(3) 0.26660(9) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.539356 0.545073 0.272266 0.032 Uiso 1 1 calc R U . . .
C14 C 0.59294(13) 0.3513(3) 0.18652(9) 0.0269(3) Uani 1 1 d . . . . .
C15 C 0.56828(15) 0.5274(3) 0.13269(10) 0.0337(4) Uani 1 1 d . . . . .
H15 H 0.533189 0.665851 0.146404 0.040 Uiso 1 1 calc R U . . .
C16 C 0.59449(18) 0.5029(4) 0.05883(11) 0.0414(4) Uani 1 1 d . . . . .
H16 H 0.577461 0.624582 0.022460 0.050 Uiso 1 1 calc R U . . .
C17 C 0.64512(17) 0.3024(4) 0.03835(11) 0.0401(4) Uani 1 1 d . . . . .
H17 H 0.662933 0.285658 -0.012105 0.048 Uiso 1 1 calc R U . . .
C18 C 0.66987(17) 0.1259(3) 0.09132(11) 0.0398(4) Uani 1 1 d . . . . .
H18 H 0.704713 -0.012332 0.077161 0.048 Uiso 1 1 calc R U . . .
C19 C 0.64405(15) 0.1494(3) 0.16542(10) 0.0339(4) Uani 1 1 d . . . . .
H19 H 0.661366 0.027273 0.201607 0.041 Uiso 1 1 calc R U . . .
C20 C 0.66250(14) 0.3300(3) 0.32964(9) 0.0297(4) Uani 1 1 d . . . . .
H20A H 0.636925 0.329490 0.380477 0.036 Uiso 1 1 calc R U . . .
H20B H 0.694110 0.174956 0.321213 0.036 Uiso 1 1 calc R U . . .
C21 C 0.75191(14) 0.5141(3) 0.32822(9) 0.0288(3) Uani 1 1 d . . . . .
C22 C 0.86773(14) 0.4509(3) 0.36261(10) 0.0307(3) Uani 1 1 d . . . . .
C23 C 1.05077(15) 0.4713(4) 0.39358(11) 0.0394(4) Uani 1 1 d . . . . .
H23 H 1.127809 0.509239 0.395034 0.047 Uiso 1 1 calc R U . . .
C24 C 1.00667(16) 0.3210(4) 0.44083(11) 0.0428(5) Uani 1 1 d . . . . .
H24 H 1.049315 0.237499 0.481793 0.051 Uiso 1 1 calc R U . . .
C25 C 0.96916(13) 0.7074(4) 0.27972(10) 0.0334(3) Uani 1 1 d . . . . .
C26 C 0.91545(15) 0.6474(4) 0.20719(10) 0.0377(4) Uani 1 1 d . . . . .
H26 H 0.875904 0.504467 0.199217 0.045 Uiso 1 1 calc R U . . .
C27 C 0.92005(19) 0.7976(5) 0.14665(13) 0.0500(5) Uani 1 1 d . . . . .
H27 H 0.882425 0.758332 0.096939 0.060 Uiso 1 1 calc R U . . .
C28 C 0.9786(2) 1.0040(5) 0.15741(15) 0.0562(6) Uani 1 1 d . . . . .
H28 H 0.979963 1.107813 0.115601 0.067 Uiso 1 1 calc R U . . .
C29 C 1.03482(19) 1.0584(4) 0.22882(16) 0.0549(6) Uani 1 1 d . . . . .
H29 H 1.077241 1.198009 0.235876 0.066 Uiso 1 1 calc R U . . .
C30 C 1.03047(17) 0.9110(4) 0.29130(13) 0.0439(5) Uani 1 1 d . . . . .
H30 H 1.068893 0.949897 0.340826 0.053 Uiso 1 1 calc R U . . .
N1 N 0.89227(13) 0.3068(3) 0.42118(9) 0.0374(4) Uani 1 1 d . . . . .
N2 N 0.96197(12) 0.5567(3) 0.34354(8) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.46227(11) -0.0594(2) 0.27193(7) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.73108(10) 0.7062(3) 0.30164(8) 0.0380(3) Uani 1 1 d . . . . .
P1 P 0.44243(3) 0.19502(7) 0.27646(2) 0.02449(11) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(2) . ?
C1 C6 1.391(3) . ?
C1 P1 1.8074(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(2) . ?
C7 C12 1.390(2) . ?
C7 P1 1.8114(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.518(2) . ?
C13 C20 1.535(2) . ?
C13 P1 1.8257(16) . ?
C14 C15 1.388(2) . ?
C14 C19 1.392(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.513(2) . ?
C21 C22 1.480(2) . ?
C21 O2 1.212(2) . ?
C22 N1 1.321(2) . ?
C22 N2 1.374(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(3) . ?
C23 N2 1.370(2) . ?
C24 H24 0.9500 . ?
C24 N1 1.372(2) . ?
C25 C26 1.385(2) . ?
C25 C30 1.383(3) . ?
C25 N2 1.433(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(3) . ?
C30 H30 0.9500 . ?
O1 P1 1.4869(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.75(16) . . ?
C2 C1 P1 117.96(13) . . ?
C6 C1 P1 122.28(13) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.90(18) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.07(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.20(17) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.06(19) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.01(17) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 116.47(13) . . ?
C12 C7 C8 119.31(15) . . ?
C12 C7 P1 124.21(13) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.28(17) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.00(17) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.16(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.09(18) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.15(17) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C20 112.24(13) . . ?
C14 C13 P1 109.35(11) . . ?
C20 C13 H13 107.8 . . ?
C20 C13 P1 111.62(11) . . ?
P1 C13 H13 107.8 . . ?
C15 C14 C13 119.90(15) . . ?
C15 C14 C19 118.97(15) . . ?
C19 C14 C13 121.13(14) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.60(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.11(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.84(17) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.38(18) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.11(16) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C13 C20 H20A 109.7 . . ?
C13 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C13 109.84(13) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C22 C21 C20 116.81(15) . . ?
O2 C21 C20 122.57(15) . . ?
O2 C21 C22 120.61(16) . . ?
N1 C22 C21 123.98(16) . . ?
N1 C22 N2 111.92(15) . . ?
N2 C22 C21 123.66(16) . . ?
C24 C23 H23 126.8 . . ?
C24 C23 N2 106.36(16) . . ?
N2 C23 H23 126.8 . . ?
C23 C24 H24 124.6 . . ?
C23 C24 N1 110.71(17) . . ?
N1 C24 H24 124.6 . . ?
C26 C25 N2 119.81(17) . . ?
C30 C25 C26 120.75(19) . . ?
C30 C25 N2 119.44(17) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 118.8(2) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C22 N1 C24 104.89(16) . . ?
C22 N2 C25 127.62(14) . . ?
C23 N2 C22 106.12(15) . . ?
C23 N2 C25 125.98(15) . . ?
C1 P1 C7 106.13(7) . . ?
C1 P1 C13 103.97(7) . . ?
C7 P1 C13 106.74(8) . . ?
O1 P1 C1 111.98(8) . . ?
O1 P1 C7 111.71(7) . . ?
O1 P1 C13 115.59(8) . . ?

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
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 P1 C7 -139.61(14) . . . . ?
C2 C1 P1 C13 108.00(14) . . . . ?
C2 C1 P1 O1 -17.47(16) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C1 P1 C7 41.44(16) . . . . ?
C6 C1 P1 C13 -70.95(16) . . . . ?
C6 C1 P1 O1 163.57(14) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C7 P1 C1 92.04(14) . . . . ?
C8 C7 P1 C13 -157.50(13) . . . . ?
C8 C7 P1 O1 -30.26(15) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C12 C7 C8 C9 0.0(2) . . . . ?
C12 C7 P1 C1 -89.15(15) . . . . ?
C12 C7 P1 C13 21.30(16) . . . . ?
C12 C7 P1 O1 148.54(14) . . . . ?
C13 C14 C15 C16 -179.33(17) . . . . ?
C13 C14 C19 C18 179.21(16) . . . . ?
C13 C20 C21 C22 -157.53(14) . . . . ?
C13 C20 C21 O2 23.7(2) . . . . ?
C14 C13 C20 C21 67.00(18) . . . . ?
C14 C13 P1 C1 -58.37(12) . . . . ?
C14 C13 P1 C7 -170.32(11) . . . . ?
C14 C13 P1 O1 64.77(13) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C20 C13 C14 C15 -128.94(17) . . . . ?
C20 C13 C14 C19 51.9(2) . . . . ?
C20 C13 P1 C1 176.83(12) . . . . ?
C20 C13 P1 C7 64.88(13) . . . . ?
C20 C13 P1 O1 -60.03(13) . . . . ?
C20 C21 C22 N1 -31.9(2) . . . . ?
C20 C21 C22 N2 156.36(16) . . . . ?
C21 C22 N1 C24 -172.32(17) . . . . ?
C21 C22 N2 C23 172.87(17) . . . . ?
C21 C22 N2 C25 -13.0(3) . . . . ?
C23 C24 N1 C22 -0.7(2) . . . . ?
C24 C23 N2 C22 -0.7(2) . . . . ?
C24 C23 N2 C25 -174.94(18) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C25 C30 C29 1.7(3) . . . . ?
C26 C25 N2 C22 -46.1(3) . . . . ?
C26 C25 N2 C23 126.9(2) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C27 C28 C29 C30 -2.1(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C30 C25 C26 C27 -2.5(3) . . . . ?
C30 C25 N2 C22 134.27(19) . . . . ?
C30 C25 N2 C23 -52.7(3) . . . . ?
N1 C22 N2 C23 0.2(2) . . . . ?
N1 C22 N2 C25 174.40(17) . . . . ?
N2 C22 N1 C24 0.3(2) . . . . ?
N2 C23 C24 N1 0.9(2) . . . . ?
N2 C25 C26 C27 177.96(17) . . . . ?
N2 C25 C30 C29 -178.73(18) . . . . ?
O2 C21 C22 N1 146.92(18) . . . . ?
O2 C21 C22 N2 -24.8(3) . . . . ?
P1 C1 C2 C3 -179.45(15) . . . . ?
P1 C1 C6 C5 179.86(15) . . . . ?
P1 C7 C8 C9 178.89(13) . . . . ?
P1 C7 C12 C11 -177.66(14) . . . . ?
P1 C13 C14 C15 106.63(16) . . . . ?
P1 C13 C14 C19 -72.50(17) . . . . ?
P1 C13 C20 C21 -169.84(11) . . . . ?

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

data_t
_database_code_depnum_ccdc_archive 'CCDC 2131089'
loop_
_audit_author_name
_audit_author_address
'LiangNeng Wang'
;Central China Normal University
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cl2 Co N4 S2, C4 H8 O2'
_chemical_formula_sum            'C36 H52 Cl2 Co N4 O2 S2'
_chemical_formula_weight         766.76
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   15.7111(9)
_cell_length_b                   25.1439(15)
_cell_length_c                   11.3621(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4488.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      53.86
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1330 before and 0.0648 after correction. 
The Ratio of minimum to maximum transmission is 0.7035. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.346
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6972
_reflns_number_total             9228
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+0.9202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Uiso/Uaniso restraints and constraints 
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C30) 
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.005 and 
sigma for terminal atoms of 0.01 
3.a Riding coordinates: 
 C1S(H1SA,H1SB,H1SC) 
3.b Ternary CH refined with riding coordinates: 
 C1(H1), C6(H6) 
3.c Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C21(H21A, 
 H21B), C3S(H3SA,H3SB) 
3.d Aromatic/amide H refined with riding coordinates: 
 C12(H12), C13(H13), C15(H15), C25(H25), C26(H26), C28(H28) 
3.e Idealised Me refined as rotating group: 
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B, 
 H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A, 
 H32B,H32C), C4S(H4SA,H4SB,H4SC) 
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.7119(4) 0.4039(2) 0.9201(5) 0.0408(12) Uani 1 1 d . . . . .
H1 H 0.656925 0.423746 0.913018 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7391(5) 0.4078(3) 1.0486(5) 0.0548(16) Uani 1 1 d . . . . .
H2A H 0.746590 0.445635 1.070408 0.066 Uiso 1 1 calc R U . . .
H2B H 0.794433 0.389565 1.059276 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6722(6) 0.3822(3) 1.1293(6) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.690816 0.385187 1.212261 0.082 Uiso 1 1 calc R U . . .
H3B H 0.617451 0.401362 1.120988 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6601(6) 0.3251(3) 1.0982(6) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.617492 0.308905 1.151508 0.084 Uiso 1 1 calc R U . . .
H4B H 0.714511 0.305697 1.108256 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6297(5) 0.3201(3) 0.9695(6) 0.0595(17) Uani 1 1 d . . . . .
H5A H 0.622350 0.282025 0.949398 0.071 Uiso 1 1 calc R U . . .
H5B H 0.573807 0.337832 0.960750 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6929(4) 0.3450(2) 0.8860(5) 0.0439(14) Uani 1 1 d . . . . .
H6 H 0.747451 0.324945 0.895181 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8641(4) 0.4177(2) 0.8661(5) 0.0426(13) Uani 1 1 d . . . . .
H7A H 0.878935 0.436345 0.938967 0.064 Uiso 1 1 calc R U . . .
H7B H 0.900946 0.430057 0.802153 0.064 Uiso 1 1 calc R U . . .
H7C H 0.872000 0.379316 0.877170 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7597(4) 0.4868(2) 0.8319(5) 0.0417(13) Uani 1 1 d . . . . .
H8A H 0.809601 0.504169 0.795229 0.050 Uiso 1 1 calc R U . . .
H8B H 0.753174 0.500813 0.912828 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6812(4) 0.4982(2) 0.7615(5) 0.0453(14) Uani 1 1 d . . . . .
C10 C 0.5841(4) 0.4864(2) 0.6211(5) 0.0436(14) Uani 1 1 d . . . . .
C11 C 0.5547(4) 0.5345(2) 0.6683(6) 0.0495(15) Uani 1 1 d . . . . .
C12 C 0.4824(5) 0.5567(3) 0.6231(6) 0.0600(18) Uani 1 1 d . . . . .
H12 H 0.460841 0.588660 0.656483 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4409(4) 0.5339(3) 0.5316(6) 0.0538(16) Uani 1 1 d . . . . .
H13 H 0.390957 0.550383 0.501633 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4705(4) 0.4858(2) 0.4790(6) 0.0512(15) Uani 1 1 d . . . . .
C15 C 0.5442(4) 0.4626(2) 0.5250(5) 0.0419(13) Uani 1 1 d . . . . .
H15 H 0.566769 0.431109 0.491105 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4246(4) 0.4596(3) 0.3744(7) 0.0598(18) Uani 1 1 d . . . . .
C17 C 0.4205(10) 0.4013(5) 0.3820(15) 0.155(6) Uani 1 1 d . U . . .
H17A H 0.468365 0.385841 0.338498 0.233 Uiso 1 1 calc R U . . .
H17B H 0.366846 0.388821 0.347932 0.233 Uiso 1 1 calc R U . . .
H17C H 0.423742 0.390413 0.464707 0.233 Uiso 1 1 calc R U . . .
C18 C 0.3364(7) 0.4787(5) 0.3513(12) 0.120(4) Uani 1 1 d . U . . .
H18A H 0.303947 0.478707 0.424993 0.180 Uiso 1 1 calc R U . . .
H18B H 0.308723 0.455088 0.294368 0.180 Uiso 1 1 calc R U . . .
H18C H 0.338455 0.514901 0.319419 0.180 Uiso 1 1 calc R U . . .
C19 C 0.4723(9) 0.4710(7) 0.2653(12) 0.162(6) Uani 1 1 d . U . . .
H19A H 0.504484 0.504127 0.274928 0.243 Uiso 1 1 calc R U . . .
H19B H 0.432441 0.474730 0.199547 0.243 Uiso 1 1 calc R U . . .
H19C H 0.511797 0.441721 0.249159 0.243 Uiso 1 1 calc R U . . .
C20 C 0.5775(4) 0.3521(3) 0.7363(6) 0.0497(15) Uani 1 1 d . . . . .
H20A H 0.565503 0.350067 0.651759 0.075 Uiso 1 1 calc R U . . .
H20B H 0.562509 0.387548 0.765520 0.075 Uiso 1 1 calc R U . . .
H20C H 0.543883 0.325226 0.777944 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6906(4) 0.2888(2) 0.7123(6) 0.0479(14) Uani 1 1 d . . . . .
H21A H 0.660075 0.281934 0.637636 0.058 Uiso 1 1 calc R U . . .
H21B H 0.673090 0.261465 0.770222 0.058 Uiso 1 1 calc R U . . .
C22 C 0.7848(4) 0.2858(2) 0.6924(6) 0.0505(16) Uani 1 1 d . . . . .
C23 C 0.9145(4) 0.3135(2) 0.6435(6) 0.0520(16) Uani 1 1 d . . . . .
C24 C 0.9319(5) 0.2594(3) 0.6625(7) 0.064(2) Uani 1 1 d . . . . .
C25 C 1.0150(6) 0.2406(4) 0.6424(9) 0.082(3) Uani 1 1 d . . . . .
H25 H 1.028486 0.204210 0.654799 0.098 Uiso 1 1 calc R U . . .
C26 C 1.0754(5) 0.2750(4) 0.6054(8) 0.081(3) Uani 1 1 d . . . . .
H26 H 1.131693 0.262222 0.594092 0.097 Uiso 1 1 calc R U . . .
C27 C 1.0580(5) 0.3294(3) 0.5828(7) 0.069(2) Uani 1 1 d . . . . .
C28 C 0.9777(4) 0.3478(3) 0.6072(6) 0.0567(17) Uani 1 1 d . . . . .
H28 H 0.965458 0.384586 0.598838 0.068 Uiso 1 1 calc R U . . .
C29 C 1.1279(5) 0.3655(4) 0.5374(9) 0.087(3) Uani 1 1 d . . . . .
C30 C 1.1916(9) 0.3747(6) 0.6273(13) 0.141(5) Uani 1 1 d . U . . .
H30A H 1.165753 0.393743 0.693563 0.211 Uiso 1 1 calc R U . . .
H30B H 1.238082 0.396048 0.594519 0.211 Uiso 1 1 calc R U . . .
H30C H 1.214075 0.340519 0.654817 0.211 Uiso 1 1 calc R U . . .
C31 C 1.1675(9) 0.3420(6) 0.4307(14) 0.148(5) Uani 1 1 d . U . . .
H31A H 1.181077 0.304581 0.445506 0.221 Uiso 1 1 calc R U . . .
H31B H 1.219748 0.361438 0.411633 0.221 Uiso 1 1 calc R U . . .
H31C H 1.127628 0.344550 0.364558 0.221 Uiso 1 1 calc R U . . .
C32 C 1.0933(8) 0.4194(5) 0.4923(14) 0.132(5) Uani 1 1 d . U . . .
H32A H 1.031415 0.416993 0.482318 0.199 Uiso 1 1 calc R U . . .
H32B H 1.119784 0.427978 0.416620 0.199 Uiso 1 1 calc R U . . .
H32C H 1.106597 0.447345 0.549544 0.199 Uiso 1 1 calc R U . . .
Cl1 Cl 0.85183(10) 0.45903(6) 0.57951(13) 0.0510(4) Uani 1 1 d . . . . .
Cl2 Cl 0.69367(11) 0.36481(6) 0.47134(13) 0.0531(4) Uani 1 1 d . . . . .
Co1 Co 0.74680(5) 0.39954(3) 0.65262(6) 0.0387(2) Uani 1 1 d . . . . .
N1 N 0.7722(3) 0.42883(17) 0.8353(4) 0.0383(10) Uani 1 1 d . . . . .
N2 N 0.6692(3) 0.34225(18) 0.7568(4) 0.0424(11) Uani 1 1 d . . . . .
N3 N 0.6579(3) 0.46689(17) 0.6765(4) 0.0402(11) Uani 1 1 d . . . . .
N4 N 0.8292(3) 0.32708(19) 0.6648(4) 0.0427(11) Uani 1 1 d . . . . .
S1 S 0.61721(11) 0.55291(6) 0.78719(14) 0.0520(4) Uani 1 1 d . . . . .
S2 S 0.84086(14) 0.22641(6) 0.70572(19) 0.0675(5) Uani 1 1 d . . . . .
C1S C 0.5368(8) 0.7154(5) 0.4849(10) 0.124(4) Uani 1 1 d . . . . .
H1SA H 0.486851 0.699145 0.447780 0.186 Uiso 1 1 d R U . . .
H1SB H 0.588591 0.698495 0.454640 0.186 Uiso 1 1 d R U . . .
H1SC H 0.538051 0.753475 0.466950 0.186 Uiso 1 1 d R U . . .
C2S C 0.5318(9) 0.7074(4) 0.6194(10) 0.097(3) Uani 1 1 d . . . . .
C3S C 0.6126(11) 0.7009(6) 0.7950(13) 0.145(5) Uani 1 1 d . . . . .
H3SA H 0.649608 0.670251 0.814070 0.174 Uiso 1 1 calc R U . . .
H3SB H 0.555842 0.694182 0.829582 0.174 Uiso 1 1 calc R U . . .
C4S C 0.6489(13) 0.7495(5) 0.8477(12) 0.164(7) Uani 1 1 d . . . . .
H4SA H 0.647567 0.778386 0.789842 0.246 Uiso 1 1 calc R U . . .
H4SB H 0.707924 0.742704 0.871313 0.246 Uiso 1 1 calc R U . . .
H4SC H 0.615413 0.759608 0.916864 0.246 Uiso 1 1 calc R U . . .
O1S O 0.4652(6) 0.7028(4) 0.6666(9) 0.139(3) Uani 1 1 d . . . . .
O2S O 0.6046(7) 0.7055(4) 0.6677(9) 0.139(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.524(8) . ?
C1 C6 1.561(8) . ?
C1 N1 1.490(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.536(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.493(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.544(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(9) . ?
C6 H6 1.0000 . ?
C6 N2 1.516(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N1 1.511(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.498(9) . ?
C8 N1 1.471(7) . ?
C9 N3 1.298(8) . ?
C9 S1 1.728(6) . ?
C10 C11 1.402(8) . ?
C10 C15 1.394(9) . ?
C10 N3 1.407(8) . ?
C11 C12 1.366(9) . ?
C11 S1 1.734(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.427(9) . ?
C14 C15 1.398(9) . ?
C14 C16 1.538(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.470(14) . ?
C16 C18 1.489(12) . ?
C16 C19 1.477(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 N2 1.479(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(9) . ?
C21 N2 1.476(7) . ?
C22 N4 1.290(8) . ?
C22 S2 1.740(6) . ?
C23 C24 1.405(9) . ?
C23 C28 1.377(10) . ?
C23 N4 1.404(8) . ?
C24 C25 1.407(11) . ?
C24 S2 1.724(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.350(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.419(12) . ?
C27 C28 1.372(10) . ?
C27 C29 1.516(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.449(16) . ?
C29 C31 1.484(15) . ?
C29 C32 1.548(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 Co1 2.3771(17) . ?
Cl2 Co1 2.3877(17) . ?
Co1 N1 2.239(4) . ?
Co1 N2 2.228(5) . ?
Co1 N3 2.212(4) . ?
Co1 N4 2.239(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.543(16) . ?
C2S O1S 1.181(13) . ?
C2S O2S 1.270(14) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.474(19) . ?
C3S O2S 1.456(16) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
C2 C1 H1 106.7 . . ?
C2 C1 C6 110.6(5) . . ?
C6 C1 H1 106.7 . . ?
N1 C1 H1 106.7 . . ?
N1 C1 C2 114.4(5) . . ?
N1 C1 C6 111.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.6(6) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.4(6) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C3 C4 C5 110.0(6) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.0(6) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6 106.8 . . ?
C5 C6 C1 111.3(5) . . ?
C5 C6 H6 106.8 . . ?
C5 C6 N2 115.3(5) . . ?
N2 C6 C1 109.3(4) . . ?
N2 C6 H6 106.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
N1 C8 C9 108.4(5) . . ?
C8 C9 S1 122.8(4) . . ?
N3 C9 C8 120.8(5) . . ?
N3 C9 S1 116.4(5) . . ?
C11 C10 N3 113.7(5) . . ?
C15 C10 C11 121.3(6) . . ?
C15 C10 N3 125.0(5) . . ?
C10 C11 S1 109.9(5) . . ?
C12 C11 C10 119.0(6) . . ?
C12 C11 S1 130.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(6) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C16 122.3(6) . . ?
C15 C14 C13 117.8(6) . . ?
C15 C14 C16 119.9(6) . . ?
C10 C15 C14 119.2(6) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C14 113.7(8) . . ?
C17 C16 C18 107.0(9) . . ?
C17 C16 C19 105.3(11) . . ?
C18 C16 C14 115.7(8) . . ?
C19 C16 C14 109.1(7) . . ?
C19 C16 C18 105.2(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
N2 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
N2 C21 C22 108.9(5) . . ?
C21 C22 S2 122.0(5) . . ?
N4 C22 C21 122.0(5) . . ?
N4 C22 S2 116.0(5) . . ?
C24 C23 N4 113.2(7) . . ?
C28 C23 C24 120.8(6) . . ?
C28 C23 N4 126.0(6) . . ?
C23 C24 C25 118.7(8) . . ?
C23 C24 S2 110.4(5) . . ?
C25 C24 S2 130.9(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(7) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C29 120.0(7) . . ?
C28 C27 C26 117.7(8) . . ?
C28 C27 C29 122.3(8) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C27 C29 C32 112.4(7) . . ?
C30 C29 C27 110.8(10) . . ?
C30 C29 C31 110.5(10) . . ?
C30 C29 C32 109.7(10) . . ?
C31 C29 C27 110.1(8) . . ?
C31 C29 C32 103.0(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 Co1 Cl2 99.87(6) . . ?
N1 Co1 Cl1 89.60(12) . . ?
N1 Co1 Cl2 169.30(13) . . ?
N2 Co1 Cl1 166.55(14) . . ?
N2 Co1 Cl2 91.74(13) . . ?
N2 Co1 N1 79.50(17) . . ?
N2 Co1 N4 75.97(18) . . ?
N3 Co1 Cl1 89.96(13) . . ?
N3 Co1 Cl2 99.51(13) . . ?
N3 Co1 N1 75.34(17) . . ?
N3 Co1 N2 94.82(18) . . ?
N3 Co1 N4 168.62(18) . . ?
N4 Co1 Cl1 97.61(14) . . ?
N4 Co1 Cl2 87.60(13) . . ?
N4 Co1 N1 96.14(17) . . ?
C1 N1 C7 112.3(4) . . ?
C1 N1 Co1 110.4(3) . . ?
C7 N1 Co1 108.9(3) . . ?
C8 N1 C1 110.4(4) . . ?
C8 N1 C7 108.6(4) . . ?
C8 N1 Co1 106.1(3) . . ?
C6 N2 Co1 110.5(3) . . ?
C20 N2 C6 112.6(5) . . ?
C20 N2 Co1 109.9(4) . . ?
C21 N2 C6 108.5(5) . . ?
C21 N2 C20 108.7(5) . . ?
C21 N2 Co1 106.4(3) . . ?
C9 N3 C10 110.7(5) . . ?
C9 N3 Co1 112.2(4) . . ?
C10 N3 Co1 137.0(4) . . ?
C22 N4 C23 111.3(5) . . ?
C22 N4 Co1 111.0(4) . . ?
C23 N4 Co1 137.6(4) . . ?
C9 S1 C11 89.2(3) . . ?
C24 S2 C22 89.0(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.4 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 120.5(12) . . ?
O1S C2S O2S 126.7(12) . . ?
O2S C2S C1S 112.8(12) . . ?
H3SA C3S H3SB 107.9 . . ?
C4S C3S H3SA 109.2 . . ?
C4S C3S H3SB 109.2 . . ?
O2S C3S H3SA 109.2 . . ?
O2S C3S H3SB 109.2 . . ?
O2S C3S C4S 111.9(11) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C2S O2S C3S 120.7(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 59.4(8) . . . . ?
C1 C6 N2 C20 -86.0(6) . . . . ?
C1 C6 N2 C21 153.6(5) . . . . ?
C1 C6 N2 Co1 37.4(6) . . . . ?
C2 C1 C6 C5 53.5(7) . . . . ?
C2 C1 C6 N2 -177.9(5) . . . . ?
C2 C1 N1 C7 41.0(6) . . . . ?
C2 C1 N1 C8 -80.3(6) . . . . ?
C2 C1 N1 Co1 162.8(4) . . . . ?
C2 C3 C4 C5 -60.1(9) . . . . ?
C3 C4 C5 C6 58.6(9) . . . . ?
C4 C5 C6 C1 -54.7(8) . . . . ?
C4 C5 C6 N2 179.9(6) . . . . ?
C5 C6 N2 C20 40.4(7) . . . . ?
C5 C6 N2 C21 -80.0(7) . . . . ?
C5 C6 N2 Co1 163.7(4) . . . . ?
C6 C1 C2 C3 -54.9(7) . . . . ?
C6 C1 N1 C7 -85.1(6) . . . . ?
C6 C1 N1 C8 153.6(5) . . . . ?
C6 C1 N1 Co1 36.6(5) . . . . ?
C8 C9 N3 C10 -178.3(5) . . . . ?
C8 C9 N3 Co1 -0.7(7) . . . . ?
C8 C9 S1 C11 177.0(5) . . . . ?
C9 C8 N1 C1 -76.5(5) . . . . ?
C9 C8 N1 C7 160.0(4) . . . . ?
C9 C8 N1 Co1 43.0(5) . . . . ?
C10 C11 C12 C13 -2.3(10) . . . . ?
C10 C11 S1 C9 3.2(5) . . . . ?
C11 C10 C15 C14 -3.6(9) . . . . ?
C11 C10 N3 C9 1.1(7) . . . . ?
C11 C10 N3 Co1 -175.7(4) . . . . ?
C11 C12 C13 C14 0.4(11) . . . . ?
C12 C11 S1 C9 178.1(7) . . . . ?
C12 C13 C14 C15 0.0(10) . . . . ?
C12 C13 C14 C16 -179.6(7) . . . . ?
C13 C14 C15 C10 1.6(9) . . . . ?
C13 C14 C16 C17 -139.9(10) . . . . ?
C13 C14 C16 C18 -15.5(11) . . . . ?
C13 C14 C16 C19 102.9(11) . . . . ?
C15 C10 C11 C12 3.9(9) . . . . ?
C15 C10 C11 S1 179.5(5) . . . . ?
C15 C10 N3 C9 178.4(6) . . . . ?
C15 C10 N3 Co1 1.6(9) . . . . ?
C15 C14 C16 C17 40.6(12) . . . . ?
C15 C14 C16 C18 165.0(8) . . . . ?
C15 C14 C16 C19 -76.6(11) . . . . ?
C16 C14 C15 C10 -178.8(6) . . . . ?
C21 C22 N4 C23 -176.2(6) . . . . ?
C21 C22 N4 Co1 0.0(7) . . . . ?
C21 C22 S2 C24 177.0(6) . . . . ?
C22 C21 N2 C6 -77.3(6) . . . . ?
C22 C21 N2 C20 159.9(5) . . . . ?
C22 C21 N2 Co1 41.5(6) . . . . ?
C23 C24 C25 C26 -0.2(12) . . . . ?
C23 C24 S2 C22 1.5(6) . . . . ?
C24 C23 C28 C27 3.4(11) . . . . ?
C24 C23 N4 C22 -2.9(8) . . . . ?
C24 C23 N4 Co1 -177.6(5) . . . . ?
C24 C25 C26 C27 -1.6(13) . . . . ?
C25 C24 S2 C22 -177.0(8) . . . . ?
C25 C26 C27 C28 4.2(12) . . . . ?
C25 C26 C27 C29 -177.9(8) . . . . ?
C26 C27 C28 C23 -5.0(11) . . . . ?
C26 C27 C29 C30 -69.4(11) . . . . ?
C26 C27 C29 C31 53.2(13) . . . . ?
C26 C27 C29 C32 167.4(9) . . . . ?
C28 C23 C24 C25 -0.7(11) . . . . ?
C28 C23 C24 S2 -179.4(5) . . . . ?
C28 C23 N4 C22 176.9(6) . . . . ?
C28 C23 N4 Co1 2.2(10) . . . . ?
C28 C27 C29 C30 108.4(10) . . . . ?
C28 C27 C29 C31 -129.0(10) . . . . ?
C28 C27 C29 C32 -14.8(12) . . . . ?
C29 C27 C28 C23 177.2(7) . . . . ?
N1 C1 C2 C3 178.7(5) . . . . ?
N1 C1 C6 C5 -178.3(5) . . . . ?
N1 C1 C6 N2 -49.7(6) . . . . ?
N1 C8 C9 N3 -30.1(7) . . . . ?
N1 C8 C9 S1 150.0(4) . . . . ?
N2 C21 C22 N4 -29.4(8) . . . . ?
N2 C21 C22 S2 150.2(4) . . . . ?
N3 C9 S1 C11 -2.8(5) . . . . ?
N3 C10 C11 C12 -178.7(6) . . . . ?
N3 C10 C11 S1 -3.1(7) . . . . ?
N3 C10 C15 C14 179.3(6) . . . . ?
N4 C22 S2 C24 -3.3(5) . . . . ?
N4 C23 C24 C25 179.1(6) . . . . ?
N4 C23 C24 S2 0.4(8) . . . . ?
N4 C23 C28 C27 -176.4(6) . . . . ?
S1 C9 N3 C10 1.5(6) . . . . ?
S1 C9 N3 Co1 179.2(3) . . . . ?
S1 C11 C12 C13 -176.7(6) . . . . ?
S2 C22 N4 C23 4.1(7) . . . . ?
S2 C22 N4 Co1 -179.7(3) . . . . ?
S2 C24 C25 C26 178.2(7) . . . . ?
C1S C2S O2S C3S 176.7(11) . . . . ?
C4S C3S O2S C2S -112.2(17) . . . . ?
O1S C2S O2S C3S -5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.000 0.313 515.5 98.2 ?
2 0.250 0.500 -0.678 515.5 98.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
