# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1992411'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

###original name tcd1176_tw

_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H24 Co N5 O2), Cl, 3(F6 P), 0.33(H2 O)'
_chemical_formula_sum            'C26 H48.67 Cl Co2 F18 N10 O4.33 P3'
_chemical_formula_weight         1158.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0010(7)
_cell_length_b                   16.7068(8)
_cell_length_c                   16.6727(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.2890(19)
_cell_angle_gamma                90
_cell_volume                     4178.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0916 before and 0.0830 after correction. The Ratio of minimum to maximum transmission is 0.9093. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2349
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7972
_reflns_number_total             9027
_reflns_special_details          
;
 _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 v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9027
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+20.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          
;
Cl1 modelled as disordered over two locations with 80:20% occupancy. The hydrogen atoms on partially occupied (33%) O6 have been placed to optimize hydriogen bonding with Cl1 only. Restraints used in the refinement (DFIX, ISOR). Refined as a 3 component rotational twin, with BASF 0.0794(13); 0.1666(14); 0.1656(15), 
with the following matrices:
1. 2-axis (   1   0   0 ) [   1   0   0 ], 
        *************
( 1.000    0.000    0.009)   (h1)   (h2)
( 0.000   -1.000    0.000) * (k1) = (k2)
( 0.000    0.000   -1.000)   (l1)   (l2)
 
2. 2-axis (   0   1   1 ) [   0   1   1 ], 
        *************
(-1.000    0.000    0.000)   (h1)   (h2)
( 0.006   -0.002    1.002) * (k1) = (k2)
( 0.006    0.998    0.002)   (l1)   (l2)
 
3. 2-axis (   0   1  -1 ) [   0   1  -1 ], 
                        *************
(-1.000    0.005   -0.005)   (h1)   (h2)
( 0.000    0.002   -1.002) * (k1) = (k2)
( 0.000   -0.998   -0.002)   (l1)   (l2)
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.588(2)
 0.0796(13) 0.1666(14) 0.1656(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H21A-H6D
 2.2 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: Cl1A(0.2) Cl1(0.8) O6(0.33333) H6C(0.33333) H6D(0.33333)
6.a Riding coordinates:
 O6(H6C,H6D)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 N1(H1A,H1B), N4(H4A,H4B), N7(H7A,H7B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), N21(H21A,H21B),
  N24(H24A,H24B), N27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C32(H32),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_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
C2 C 0.6538(4) 0.7344(5) 0.4823(4) 0.0266(16) Uani 1 1 d . . . . .
H2A H 0.708479 0.751810 0.510909 0.032 Uiso 1 1 calc R . . . .
H2B H 0.669141 0.724173 0.425494 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5833(4) 0.7983(4) 0.4875(4) 0.0187(14) Uani 1 1 d . . . . .
H3A H 0.580763 0.820067 0.542674 0.022 Uiso 1 1 calc R . . . .
H3B H 0.597252 0.842743 0.450298 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5082(5) 0.6549(4) 0.3620(4) 0.0186(14) Uani 1 1 d . . . . .
H5A H 0.482951 0.638148 0.309667 0.022 Uiso 1 1 calc R . . . .
H5B H 0.573259 0.645243 0.361281 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4900(4) 0.7413(4) 0.3759(4) 0.0152(13) Uani 1 1 d . . . . .
H6A H 0.429684 0.754688 0.355551 0.018 Uiso 1 1 calc R . . . .
H6B H 0.533755 0.773950 0.345984 0.018 Uiso 1 1 calc R . . . .
C8 C 0.3366(4) 0.7619(4) 0.4923(4) 0.0206(14) Uani 1 1 d . . . . .
H8A H 0.287581 0.791368 0.518819 0.025 Uiso 1 1 calc R . . . .
H8B H 0.316989 0.746999 0.437553 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4194(4) 0.8131(4) 0.4889(4) 0.0178(13) Uani 1 1 d . . . . .
H9A H 0.411318 0.856617 0.449199 0.021 Uiso 1 1 calc R . . . .
H9B H 0.431096 0.837644 0.542008 0.021 Uiso 1 1 calc R . . . .
C12 C 0.5093(4) 0.6694(4) 0.6844(4) 0.0112(12) Uani 1 1 d . U . . .
H12 H 0.519897 0.687088 0.737723 0.013 Uiso 1 1 calc R . . . .
C15 C 0.5046(4) 0.5329(4) 0.7318(4) 0.0152(13) Uani 1 1 d . . . . .
C16 C 0.5879(5) 0.5061(4) 0.7557(4) 0.0189(14) Uani 1 1 d . . . . .
H16 H 0.640126 0.525254 0.730140 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5941(5) 0.4505(4) 0.8179(4) 0.0216(15) Uani 1 1 d . . . . .
H17 H 0.650514 0.431340 0.835426 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5159(6) 0.4237(4) 0.8538(4) 0.0250(16) Uani 1 1 d . . . . .
H18 H 0.519864 0.387152 0.897291 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4327(5) 0.4489(4) 0.8279(4) 0.0239(16) Uani 1 1 d . . . . .
H19 H 0.380173 0.428621 0.852150 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4273(5) 0.5050(4) 0.7652(4) 0.0190(14) Uani 1 1 d . . . . .
H20 H 0.370959 0.523186 0.746339 0.023 Uiso 1 1 calc R . . . .
Co1 Co 0.48718(5) 0.66507(5) 0.52798(5) 0.01204(17) Uani 1 1 d . . . . .
N1 N 0.6171(3) 0.6597(3) 0.5201(3) 0.0189(11) Uani 1 1 d . . . . .
H1A H 0.641085 0.653631 0.570006 0.023 Uiso 1 1 calc R . . . .
H1B H 0.632798 0.616469 0.490212 0.023 Uiso 1 1 calc R . . . .
N4 N 0.4667(4) 0.6085(3) 0.4275(3) 0.0184(11) Uani 1 1 d . . . . .
H4A H 0.491111 0.558710 0.430048 0.022 Uiso 1 1 calc R . . . .
H4B H 0.407100 0.603283 0.418341 0.022 Uiso 1 1 calc R . . . .
N7 N 0.3606(3) 0.6889(3) 0.5394(3) 0.0169(11) Uani 1 1 d . . . . .
H7A H 0.327764 0.646623 0.521730 0.020 Uiso 1 1 calc R . . . .
H7B H 0.347789 0.696984 0.592103 0.020 Uiso 1 1 calc R . . . .
N10 N 0.4961(3) 0.7612(4) 0.4654(3) 0.0154(12) Uani 1 1 d . . . . .
N13 N 0.5000(3) 0.5942(4) 0.6707(3) 0.0130(11) Uani 1 1 d . U . . .
O11 O 0.5045(3) 0.7210(3) 0.6278(3) 0.0127(9) Uani 1 1 d . . . . .
O14 O 0.4814(3) 0.5704(3) 0.5918(3) 0.0182(10) Uani 1 1 d . . . . .
C22 C 0.1593(4) 0.4812(4) 0.7315(5) 0.0257(16) Uani 1 1 d . . . . .
H22A H 0.213973 0.509392 0.749213 0.031 Uiso 1 1 calc R . . . .
H22B H 0.174864 0.424962 0.719333 0.031 Uiso 1 1 calc R . . . .
C23 C 0.0898(5) 0.4842(4) 0.7968(4) 0.0224(15) Uani 1 1 d . . . . .
H23A H 0.105016 0.445496 0.839719 0.027 Uiso 1 1 calc R . . . .
H23B H 0.087679 0.538417 0.820603 0.027 Uiso 1 1 calc R . . . .
C25 C 0.0128(5) 0.3626(4) 0.6516(4) 0.0217(15) Uani 1 1 d . . . . .
H25A H 0.077749 0.361602 0.641414 0.026 Uiso 1 1 calc R . . . .
H25B H -0.012739 0.310592 0.634801 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0044(4) 0.3766(4) 0.7397(4) 0.0178(14) Uani 1 1 d . . . . .
H26A H -0.064585 0.356523 0.753240 0.021 Uiso 1 1 calc R . . . .
H26B H 0.039616 0.346184 0.771868 0.021 Uiso 1 1 calc R . . . .
C28 C -0.1568(4) 0.4925(4) 0.7614(4) 0.0190(14) Uani 1 1 d . . . . .
H28A H -0.176630 0.438000 0.746147 0.023 Uiso 1 1 calc R . . . .
H28B H -0.205522 0.518799 0.791227 0.023 Uiso 1 1 calc R . . . .
C29 C -0.0740(4) 0.4876(4) 0.8133(4) 0.0165(13) Uani 1 1 d . . . . .
H29A H -0.061740 0.540150 0.838412 0.020 Uiso 1 1 calc R . . . .
H29B H -0.082429 0.447530 0.856381 0.020 Uiso 1 1 calc R . . . .
C32 C 0.0099(4) 0.6830(4) 0.6690(4) 0.0126(12) Uani 1 1 d . . . . .
H32 H 0.018836 0.736245 0.687399 0.015 Uiso 1 1 calc R . . . .
C35 C -0.0002(4) 0.7307(4) 0.5324(4) 0.0135(13) Uani 1 1 d . . . . .
C36 C 0.0801(5) 0.7631(4) 0.5101(4) 0.0203(14) Uani 1 1 d . . . . .
H36 H 0.134284 0.742511 0.531370 0.024 Uiso 1 1 calc R . . . .
C37 C 0.0808(5) 0.8264(4) 0.4562(4) 0.0263(16) Uani 1 1 d . . . . .
H37 H 0.135641 0.850090 0.440613 0.032 Uiso 1 1 calc R . . . .
C38 C 0.0018(5) 0.8543(4) 0.4256(5) 0.0271(18) Uani 1 1 d . . . . .
H38 H 0.002445 0.897791 0.388863 0.032 Uiso 1 1 calc R . . . .
C39 C -0.0787(5) 0.8208(4) 0.4468(4) 0.0263(16) Uani 1 1 d . . . . .
H39 H -0.132570 0.840375 0.423975 0.032 Uiso 1 1 calc R . . . .
C40 C -0.0806(4) 0.7582(4) 0.5017(4) 0.0169(13) Uani 1 1 d . . . . .
H40 H -0.135455 0.734975 0.517789 0.020 Uiso 1 1 calc R . . . .
Co2 Co -0.00909(5) 0.52752(5) 0.66373(5) 0.01170(17) Uani 1 1 d . . . . .
N21 N 0.1212(4) 0.5211(3) 0.6580(3) 0.0213(12) Uani 1 1 d . . . . .
H21A H 0.137049 0.492910 0.613618 0.026 Uiso 1 1 calc DR . . . .
H21B H 0.144202 0.571322 0.653493 0.026 Uiso 1 1 calc R . . . .
N24 N -0.0296(4) 0.4289(3) 0.6057(3) 0.0171(11) Uani 1 1 d . . . . .
H24A H -0.089206 0.419826 0.600379 0.021 Uiso 1 1 calc R . . . .
H24B H -0.005533 0.432100 0.555785 0.021 Uiso 1 1 calc R . . . .
N27 N -0.1351(3) 0.5394(3) 0.6885(3) 0.0150(11) Uani 1 1 d . . . . .
H27A H -0.148028 0.591946 0.696755 0.018 Uiso 1 1 calc R . . . .
H27B H -0.168685 0.521742 0.646403 0.018 Uiso 1 1 calc R . . . .
N30 N 0.0017(3) 0.4636(3) 0.7607(3) 0.0128(11) Uani 1 1 d . . . . .
N33 N -0.0010(3) 0.6700(3) 0.5933(3) 0.0124(11) Uani 1 1 d . . . . .
O31 O 0.0087(3) 0.6256(3) 0.7198(3) 0.0130(9) Uani 1 1 d . . . . .
O34 O -0.0181(3) 0.5915(3) 0.5691(3) 0.0175(10) Uani 1 1 d . . . . .
Cl1A Cl 0.3253(5) 0.4713(4) 0.5827(4) 0.0178(14) Uani 0.2 1 d . . P A 2
Cl1 Cl 0.24293(19) 0.56418(13) 0.44128(15) 0.0367(5) Uani 0.8 1 d . . P B 1
F1 F 0.7973(3) 0.6772(2) 0.7954(2) 0.0224(9) Uani 1 1 d . . . . .
F6 F 0.6999(3) 0.7988(2) 0.6755(3) 0.0253(9) Uani 1 1 d . . . . .
P1 P 0.74890(12) 0.73942(10) 0.73562(10) 0.0132(3) Uani 1 1 d . . . . .
F2 F 0.8326(3) 0.7334(3) 0.6766(3) 0.0338(10) Uani 1 1 d . . . . .
F3 F 0.7943(3) 0.8120(2) 0.7819(3) 0.0309(10) Uani 1 1 d . . . . .
F4 F 0.6651(3) 0.7433(3) 0.7936(2) 0.0278(9) Uani 1 1 d . . . . .
F5 F 0.7041(3) 0.6641(2) 0.6886(2) 0.0265(9) Uani 1 1 d . . . . .
F7 F 0.7266(3) 0.9206(2) 0.5528(3) 0.0255(9) Uani 1 1 d . . . . .
F8 F 0.83731(19) 0.9945(2) 0.4977(2) 0.0204(6) Uani 1 1 d . . . . .
F9 F 0.7288(3) 1.0549(2) 0.5687(2) 0.0236(9) Uani 1 1 d . . . . .
F10 F 0.62371(19) 0.9976(2) 0.4897(2) 0.0232(7) Uani 1 1 d . . . . .
F11 F 0.7320(3) 0.9371(2) 0.4173(3) 0.0249(9) Uani 1 1 d . . . . .
F12 F 0.7340(3) 1.0715(2) 0.4343(2) 0.0216(8) Uani 1 1 d . . . . .
P2 P 0.73136(9) 0.99569(10) 0.49324(10) 0.0154(3) Uani 1 1 d . . . . .
F13 F 0.1917(3) 0.6771(3) 0.7969(2) 0.0239(9) Uani 1 1 d . . . . .
F18 F 0.3031(3) 0.7930(3) 0.6834(2) 0.0258(9) Uani 1 1 d . . . . .
P3 P 0.24738(12) 0.73543(10) 0.74158(10) 0.0131(3) Uani 1 1 d . . . . .
F14 F 0.3291(3) 0.6743(3) 0.7426(3) 0.0381(11) Uani 1 1 d . . . . .
F15 F 0.2869(3) 0.7809(3) 0.8183(2) 0.0294(9) Uani 1 1 d . . . . .
F16 F 0.1647(3) 0.7954(3) 0.7383(3) 0.0313(10) Uani 1 1 d . . . . .
F17 F 0.2081(3) 0.6892(2) 0.6634(2) 0.0273(9) Uani 1 1 d . . . . .
O6 O 0.1794(11) 0.4173(9) 0.5221(7) 0.035(4) Uani 0.3333 1 d . . P . .
H6C H 0.132064 0.403157 0.495262 0.052 Uiso 0.3333 1 d R . P . .
H6D H 0.196064 0.461957 0.499902 0.052 Uiso 0.3333 1 d DR . P . .


_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
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.506(10) . ?
C2 N1 1.504(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N10 1.493(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.487(10) . ?
C5 N4 1.480(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N10 1.531(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(9) . ?
C8 N7 1.494(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N10 1.495(8) . ?
C12 H12 0.9500 . ?
C12 N13 1.284(9) . ?
C12 O11 1.280(8) . ?
C15 C16 1.384(9) . ?
C15 C20 1.372(9) . ?
C15 N13 1.446(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(10) . ?
C20 H20 0.9500 . ?
Co1 N1 1.956(5) . ?
Co1 N4 1.946(5) . ?
Co1 N7 1.950(5) . ?
Co1 N10 1.921(6) . ?
Co1 O11 1.926(5) . ?
Co1 O14 1.908(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N13 O14 1.402(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(10) . ?
C22 N21 1.505(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 N30 1.489(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(10) . ?
C25 N24 1.488(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N30 1.499(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.512(9) . ?
C28 N27 1.484(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N30 1.494(8) . ?
C32 H32 0.9500 . ?
C32 N33 1.291(8) . ?
C32 O31 1.279(8) . ?
C35 C36 1.373(9) . ?
C35 C40 1.385(9) . ?
C35 N33 1.436(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(10) . ?
C40 H40 0.9500 . ?
Co2 N21 1.960(5) . ?
Co2 N24 1.935(5) . ?
Co2 N27 1.947(5) . ?
Co2 N30 1.944(6) . ?
Co2 O31 1.905(5) . ?
Co2 O34 1.910(4) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N27 H27A 0.9100 . ?
N27 H27B 0.9100 . ?
N33 O34 1.395(7) . ?
F1 P1 1.611(4) . ?
F6 P1 1.587(4) . ?
P1 F2 1.602(4) . ?
P1 F3 1.589(4) . ?
P1 F4 1.591(4) . ?
P1 F5 1.625(4) . ?
F7 P2 1.602(4) . ?
F8 P2 1.591(3) . ?
F9 P2 1.601(4) . ?
F10 P2 1.616(3) . ?
F11 P2 1.600(4) . ?
F12 P2 1.603(4) . ?
F13 P3 1.584(4) . ?
F18 P3 1.603(4) . ?
P3 F14 1.596(4) . ?
P3 F15 1.599(4) . ?
P3 F16 1.595(4) . ?
P3 F17 1.623(4) . ?
O6 H6C 0.8701 . ?
O6 H6D 0.8698 . ?

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
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C3 C2 N1 107.8(5) . . ?
N1 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
N10 C3 C2 107.8(5) . . ?
N10 C3 H3A 110.1 . . ?
N10 C3 H3B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N4 C5 H5A 110.0 . . ?
N4 C5 H5B 110.0 . . ?
N4 C5 C6 108.4(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 N10 110.6(5) . . ?
H6A C6 H6B 108.1 . . ?
N10 C6 H6A 109.5 . . ?
N10 C6 H6B 109.5 . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
N7 C8 H8A 110.4 . . ?
N7 C8 H8B 110.4 . . ?
N7 C8 C9 106.6(5) . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N10 C9 C8 108.4(5) . . ?
N10 C9 H9A 110.0 . . ?
N10 C9 H9B 110.0 . . ?
N13 C12 H12 119.2 . . ?
N13 C12 O11 121.6(6) . . ?
O11 C12 H12 119.2 . . ?
C16 C15 N13 118.1(6) . . ?
C20 C15 C16 122.5(7) . . ?
C20 C15 N13 119.3(6) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(6) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(7) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(7) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 118.8(7) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N4 Co1 N1 94.2(2) . . ?
N4 Co1 N7 91.9(2) . . ?
N7 Co1 N1 170.6(2) . . ?
N10 Co1 N1 86.0(2) . . ?
N10 Co1 N4 87.1(2) . . ?
N10 Co1 N7 87.3(2) . . ?
N10 Co1 O11 93.1(2) . . ?
O11 Co1 N1 87.1(2) . . ?
O11 Co1 N4 178.7(2) . . ?
O11 Co1 N7 86.8(2) . . ?
O14 Co1 N1 92.8(2) . . ?
O14 Co1 N4 94.0(2) . . ?
O14 Co1 N7 93.9(2) . . ?
O14 Co1 N10 178.4(2) . . ?
O14 Co1 O11 85.79(19) . . ?
C2 N1 Co1 110.9(4) . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.0 . . ?
C5 N4 Co1 108.4(4) . . ?
C5 N4 H4A 110.0 . . ?
C5 N4 H4B 110.0 . . ?
Co1 N4 H4A 110.0 . . ?
Co1 N4 H4B 110.0 . . ?
H4A N4 H4B 108.4 . . ?
C8 N7 Co1 110.4(4) . . ?
C8 N7 H7A 109.6 . . ?
C8 N7 H7B 109.6 . . ?
Co1 N7 H7A 109.6 . . ?
Co1 N7 H7B 109.6 . . ?
H7A N7 H7B 108.1 . . ?
C3 N10 C6 112.3(5) . . ?
C3 N10 Co1 106.0(4) . . ?
C6 N10 Co1 110.1(4) . . ?
C9 N10 C3 111.6(5) . . ?
C9 N10 C6 109.9(5) . . ?
C9 N10 Co1 106.7(4) . . ?
C12 N13 C15 124.3(6) . . ?
C12 N13 O14 117.7(5) . . ?
O14 N13 C15 118.0(5) . . ?
C12 O11 Co1 108.5(4) . . ?
N13 O14 Co1 106.2(3) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
N21 C22 H22A 110.1 . . ?
N21 C22 H22B 110.1 . . ?
N21 C22 C23 108.2(5) . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N30 C23 C22 108.4(6) . . ?
N30 C23 H23A 110.0 . . ?
N30 C23 H23B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
N24 C25 H25A 110.1 . . ?
N24 C25 H25B 110.1 . . ?
N24 C25 C26 108.1(5) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
N30 C26 C25 111.6(6) . . ?
N30 C26 H26A 109.3 . . ?
N30 C26 H26B 109.3 . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
N27 C28 H28A 110.0 . . ?
N27 C28 H28B 110.0 . . ?
N27 C28 C29 108.4(5) . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N30 C29 C28 107.7(5) . . ?
N30 C29 H29A 110.2 . . ?
N30 C29 H29B 110.2 . . ?
N33 C32 H32 119.4 . . ?
O31 C32 H32 119.4 . . ?
O31 C32 N33 121.2(6) . . ?
C36 C35 C40 122.2(7) . . ?
C36 C35 N33 118.6(6) . . ?
C40 C35 N33 119.0(6) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(7) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(7) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(7) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.7(7) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 118.1(7) . . ?
C35 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
N24 Co2 N21 94.9(2) . . ?
N24 Co2 N27 92.3(2) . . ?
N24 Co2 N30 87.8(2) . . ?
N27 Co2 N21 170.2(2) . . ?
N30 Co2 N21 86.1(2) . . ?
N30 Co2 N27 87.5(2) . . ?
O31 Co2 N21 86.2(2) . . ?
O31 Co2 N24 178.7(2) . . ?
O31 Co2 N27 86.7(2) . . ?
O31 Co2 N30 93.1(2) . . ?
O31 Co2 O34 86.15(19) . . ?
O34 Co2 N21 93.3(2) . . ?
O34 Co2 N24 93.0(2) . . ?
O34 Co2 N27 93.0(2) . . ?
O34 Co2 N30 179.0(2) . . ?
C22 N21 Co2 111.0(4) . . ?
C22 N21 H21A 109.4 . . ?
C22 N21 H21B 109.4 . . ?
Co2 N21 H21A 109.4 . . ?
Co2 N21 H21B 109.4 . . ?
H21A N21 H21B 108.0 . . ?
C25 N24 Co2 108.0(4) . . ?
C25 N24 H24A 110.1 . . ?
C25 N24 H24B 110.1 . . ?
Co2 N24 H24A 110.1 . . ?
Co2 N24 H24B 110.1 . . ?
H24A N24 H24B 108.4 . . ?
C28 N27 Co2 109.6(4) . . ?
C28 N27 H27A 109.7 . . ?
C28 N27 H27B 109.7 . . ?
Co2 N27 H27A 109.7 . . ?
Co2 N27 H27B 109.7 . . ?
H27A N27 H27B 108.2 . . ?
C23 N30 C26 111.8(5) . . ?
C23 N30 C29 112.2(5) . . ?
C23 N30 Co2 106.3(4) . . ?
C26 N30 Co2 109.4(4) . . ?
C29 N30 C26 110.5(5) . . ?
C29 N30 Co2 106.3(4) . . ?
C32 N33 C35 124.8(6) . . ?
C32 N33 O34 117.6(5) . . ?
O34 N33 C35 117.6(5) . . ?
C32 O31 Co2 108.8(4) . . ?
N33 O34 Co2 106.0(3) . . ?
F1 P1 F5 89.0(2) . . ?
F6 P1 F1 178.5(2) . . ?
F6 P1 F2 90.7(2) . . ?
F6 P1 F3 91.5(2) . . ?
F6 P1 F4 89.6(2) . . ?
F6 P1 F5 89.4(2) . . ?
F2 P1 F1 89.3(2) . . ?
F2 P1 F5 88.8(3) . . ?
F3 P1 F1 90.0(2) . . ?
F3 P1 F2 90.6(3) . . ?
F3 P1 F4 90.7(3) . . ?
F3 P1 F5 178.9(3) . . ?
F4 P1 F1 90.3(2) . . ?
F4 P1 F2 178.6(3) . . ?
F4 P1 F5 89.9(2) . . ?
F7 P2 F10 89.5(2) . . ?
F7 P2 F12 178.8(2) . . ?
F8 P2 F7 90.5(2) . . ?
F8 P2 F9 89.9(2) . . ?
F8 P2 F10 179.3(2) . . ?
F8 P2 F11 91.1(2) . . ?
F8 P2 F12 90.6(2) . . ?
F9 P2 F7 89.8(3) . . ?
F9 P2 F10 89.4(2) . . ?
F9 P2 F12 89.6(3) . . ?
F11 P2 F7 90.7(3) . . ?
F11 P2 F9 178.9(2) . . ?
F11 P2 F10 89.6(2) . . ?
F11 P2 F12 89.9(3) . . ?
F12 P2 F10 89.4(2) . . ?
F13 P3 F18 178.4(2) . . ?
F13 P3 F14 90.4(2) . . ?
F13 P3 F15 91.2(2) . . ?
F13 P3 F16 89.6(2) . . ?
F13 P3 F17 89.1(2) . . ?
F18 P3 F17 89.3(2) . . ?
F14 P3 F18 89.3(3) . . ?
F14 P3 F15 90.8(3) . . ?
F14 P3 F17 88.8(3) . . ?
F15 P3 F18 90.4(2) . . ?
F15 P3 F17 179.6(3) . . ?
F16 P3 F18 90.6(2) . . ?
F16 P3 F14 178.4(3) . . ?
F16 P3 F15 90.8(3) . . ?
F16 P3 F17 89.5(2) . . ?
H6C O6 H6D 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B F10 0.99 2.70 3.384(8) 126.7 .
C5 H5B Cl1A 0.99 2.64 3.393(10) 133.1 3_666
C8 H8A F12 0.99 2.44 3.221(8) 135.1 3_676
C9 H9A F9 0.99 2.59 3.272(8) 126.4 3_676
C12 H12 F4 0.95 2.54 3.203(7) 126.6 .
C16 H16 F5 0.95 2.61 3.360(8) 136.5 .
C20 H20 F14 0.95 2.60 3.210(8) 122.2 .
N1 H1A F5 0.91 2.20 3.093(7) 168.8 .
N1 H1B Cl1A 0.91 2.01 2.914(9) 174.1 3_666
N4 H4A O14 0.91 2.23 3.106(7) 162.4 3_666
N4 H4A Cl1A 0.91 2.81 3.398(9) 123.7 3_666
N7 H7A Cl1 0.91 2.30 3.179(6) 161.9 .
N7 H7B F18 0.91 2.31 3.091(7) 143.2 .
N7 H7B F17 0.91 2.42 3.091(7) 130.9 .
C23 H23A F12 0.99 2.51 3.279(8) 134.7 4_576
C25 H25A F15 0.99 2.53 3.337(9) 139.0 2_546
C26 H26A F4 0.99 2.54 3.325(8) 136.3 2_546
C28 H28B F9 0.99 2.44 3.212(8) 134.5 2_546
C29 H29B F7 0.99 2.68 3.396(8) 128.9 2_546
C32 H32 F16 0.95 2.54 3.198(8) 126.3 .
C40 H40 O6 0.95 2.71 3.309(19) 121.6 3_566
N21 H21A O6 0.91 2.08 2.987(10) 172.7 .
N21 H21B F17 0.91 2.20 3.097(7) 170.3 .
N24 H24A Cl1 0.91 2.42 3.292(6) 160.6 3_566
N24 H24B O34 0.91 2.15 3.023(7) 160.4 3_566
N27 H27A F1 0.91 2.33 3.087(6) 140.7 1_455
N27 H27A F2 0.91 2.40 3.283(7) 162.3 1_455
N27 H27A F5 0.91 2.53 3.187(6) 129.8 1_455
N27 H27B Cl1 0.91 2.33 3.202(6) 160.8 3_566
O6 H6C O34 0.87 2.02 2.854(18) 161.7 3_566
O6 H6D Cl1 0.87 2.09 2.959(15) 175.7 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 N10 C6 -70.9(7) . . . . ?
C2 C3 N10 C9 165.2(5) . . . . ?
C2 C3 N10 Co1 49.4(6) . . . . ?
C3 C2 N1 Co1 18.0(7) . . . . ?
C5 C6 N10 C3 99.8(6) . . . . ?
C5 C6 N10 C9 -135.4(6) . . . . ?
C5 C6 N10 Co1 -18.2(6) . . . . ?
C6 C5 N4 Co1 -41.3(6) . . . . ?
C8 C9 N10 C3 -160.3(5) . . . . ?
C8 C9 N10 C6 74.5(6) . . . . ?
C8 C9 N10 Co1 -44.9(6) . . . . ?
C9 C8 N7 Co1 -28.5(6) . . . . ?
C12 N13 O14 Co1 5.2(6) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C15 N13 O14 Co1 -176.9(4) . . . . ?
C16 C15 C20 C19 2.1(11) . . . . ?
C16 C15 N13 C12 -82.4(8) . . . . ?
C16 C15 N13 O14 99.9(7) . . . . ?
C16 C17 C18 C19 1.9(11) . . . . ?
C17 C18 C19 C20 -2.0(11) . . . . ?
C18 C19 C20 C15 0.0(10) . . . . ?
C20 C15 C16 C17 -2.2(11) . . . . ?
C20 C15 N13 C12 96.0(8) . . . . ?
C20 C15 N13 O14 -81.8(7) . . . . ?
N1 C2 C3 N10 -43.6(7) . . . . ?
N4 C5 C6 N10 38.6(7) . . . . ?
N7 C8 C9 N10 47.9(7) . . . . ?
N13 C12 O11 Co1 -2.2(7) . . . . ?
N13 C15 C16 C17 176.2(6) . . . . ?
N13 C15 C20 C19 -176.2(6) . . . . ?
O11 C12 N13 C15 -180.0(5) . . . . ?
O11 C12 N13 O14 -2.2(8) . . . . ?
C22 C23 N30 C26 71.8(7) . . . . ?
C22 C23 N30 C29 -163.4(5) . . . . ?
C22 C23 N30 Co2 -47.6(6) . . . . ?
C23 C22 N21 Co2 -18.7(7) . . . . ?
C25 C26 N30 C23 -99.0(7) . . . . ?
C25 C26 N30 C29 135.2(6) . . . . ?
C25 C26 N30 Co2 18.4(6) . . . . ?
C26 C25 N24 Co2 40.6(6) . . . . ?
C28 C29 N30 C23 159.9(5) . . . . ?
C28 C29 N30 C26 -74.5(6) . . . . ?
C28 C29 N30 Co2 44.1(6) . . . . ?
C29 C28 N27 Co2 28.5(6) . . . . ?
C32 N33 O34 Co2 -4.8(6) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C35 N33 O34 Co2 177.7(4) . . . . ?
C36 C35 C40 C39 -0.1(10) . . . . ?
C36 C35 N33 C32 75.4(8) . . . . ?
C36 C35 N33 O34 -107.3(7) . . . . ?
C36 C37 C38 C39 -0.3(12) . . . . ?
C37 C38 C39 C40 1.3(12) . . . . ?
C38 C39 C40 C35 -1.1(10) . . . . ?
C40 C35 C36 C37 1.1(11) . . . . ?
C40 C35 N33 C32 -100.7(8) . . . . ?
C40 C35 N33 O34 76.7(7) . . . . ?
N21 C22 C23 N30 43.2(7) . . . . ?
N24 C25 C26 N30 -38.8(7) . . . . ?
N27 C28 C29 N30 -48.0(7) . . . . ?
N33 C32 O31 Co2 0.6(7) . . . . ?
N33 C35 C36 C37 -174.8(6) . . . . ?
N33 C35 C40 C39 175.8(6) . . . . ?
O31 C32 N33 C35 -179.7(5) . . . . ?
O31 C32 N33 O34 3.0(8) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id KMD10a
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.588(2)
2 0.0796(13)
3 0.1666(14)
4 0.1656(15)

_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Instrument limitation
;
####################################################################### 
# 
# 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_GSK322
_database_code_depnum_ccdc_archive 'CCDC 1992413'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

###original name tcd1225

_audit_creation_date             2019-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H34 F N7 O4, C4 H8 O'
_chemical_formula_sum            'C26 H42 F N7 O5'
_chemical_formula_weight         551.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   21.6357(10)
_cell_length_b                   9.0441(4)
_cell_length_c                   17.7227(8)
_cell_angle_alpha                90
_cell_angle_beta                 126.2917(10)
_cell_angle_gamma                90
_cell_volume                     2795.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0596 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.9577. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.280
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5719
_reflns_number_total             6264
_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 V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+1.6353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          
'Donor hydrogen atoms H15 and H16 located and refined using restraints (DFIX). THF solvent modelled disordered over two locations with occupancy 85:15%. Restraints used (SIMU) for the disordered carbon atoms.'
_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. Restrained distances
 N15-H15 = N16-H16
 0.9 with sigma of 0.01
 O12-H12
 0.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C35 \\sim C36 \\sim C37 \\sim C38:
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Others
 Fixed Sof: O34(0.85) O34A(0.15) C35A(0.15) H35C(0.15) H35D(0.15) C36A(0.15)
 H36C(0.15) H36D(0.15) C37A(0.15) H37C(0.15) H37D(0.15) C38A(0.15) H38C(0.15)
 H38D(0.15) C35(0.85) H35A(0.85) H35B(0.85) C36(0.85) H36A(0.85) H36B(0.85)
 C37(0.85) H37A(0.85) H37B(0.85) C38(0.85) H38A(0.85) H38B(0.85)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B),
 C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
  C33(H33A,H33B), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,
 H38D), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
F1 F 0.31965(7) 0.30354(17) 0.32646(9) 0.0234(3) Uani 1 1 d . . . . .
O11 O 0.08985(10) 0.8743(2) 0.45460(12) 0.0255(4) Uani 1 1 d . . . . .
O12 O 0.05329(9) 0.5711(2) 0.31231(11) 0.0217(4) Uani 1 1 d D . . . .
O14 O 0.20884(9) 0.32652(17) 0.46473(11) 0.0179(3) Uani 1 1 d . . . . .
O30 O 0.38873(10) 0.2306(2) 0.04523(14) 0.0302(4) Uani 1 1 d . . . . .
N9 N 0.08431(11) 0.6502(2) 0.39531(13) 0.0190(4) Uani 1 1 d . . . . .
N15 N 0.24539(11) 0.5484(2) 0.44495(13) 0.0146(4) Uani 1 1 d D . . . .
N16 N 0.27087(11) 0.4899(2) 0.39509(13) 0.0151(4) Uani 1 1 d D . . . .
N18 N 0.14331(10) 0.4674(2) 0.25976(13) 0.0144(4) Uani 1 1 d . . . . .
N21 N 0.11904(10) 0.3273(2) 0.13040(13) 0.0149(4) Uani 1 1 d . . . . .
N24 N 0.21327(11) 0.2027(3) 0.13228(15) 0.0272(5) Uani 1 1 d . . . . .
N27 N 0.24475(11) 0.1413(2) 0.00095(14) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.33516(15) 0.3413(3) 0.78234(16) 0.0233(5) Uani 1 1 d . . . . .
H1A H 0.315284 0.398843 0.811273 0.028 Uiso 1 1 calc R . . . .
H1B H 0.317003 0.237869 0.773456 0.028 Uiso 1 1 calc R . . . .
C2 C 0.42240(16) 0.3479(3) 0.84197(18) 0.0300(6) Uani 1 1 d . . . . .
H2A H 0.443118 0.266434 0.825689 0.036 Uiso 1 1 calc R . . . .
H2B H 0.444906 0.341552 0.909413 0.036 Uiso 1 1 calc R . . . .
C3 C 0.43934(14) 0.4986(3) 0.81808(18) 0.0270(6) Uani 1 1 d . . . . .
H3A H 0.484648 0.492106 0.817323 0.032 Uiso 1 1 calc R . . . .
H3B H 0.449504 0.573833 0.864772 0.032 Uiso 1 1 calc R . . . .
C4 C 0.36675(14) 0.5399(3) 0.71966(16) 0.0212(5) Uani 1 1 d . . . . .
H4A H 0.344100 0.633086 0.722359 0.025 Uiso 1 1 calc R . . . .
H4B H 0.379610 0.552731 0.674936 0.025 Uiso 1 1 calc R . . . .
C5 C 0.31028(13) 0.4100(2) 0.68948(15) 0.0174(4) Uani 1 1 d . . . . .
H5 H 0.319606 0.336356 0.655160 0.021 Uiso 1 1 calc R . . . .
C6 C 0.22561(13) 0.4514(3) 0.62750(16) 0.0170(4) Uani 1 1 d . . . . .
H6A H 0.214204 0.509862 0.665115 0.020 Uiso 1 1 calc R . . . .
H6B H 0.194882 0.359464 0.607912 0.020 Uiso 1 1 calc R . . . .
C7 C 0.19985(12) 0.5401(2) 0.53969(15) 0.0144(4) Uani 1 1 d . . . . .
H7 H 0.226262 0.638208 0.559015 0.017 Uiso 1 1 calc R . . . .
C8 C 0.11309(13) 0.5647(3) 0.47975(16) 0.0183(4) Uani 1 1 d . . . . .
H8A H 0.087055 0.467403 0.461725 0.022 Uiso 1 1 calc R . . . .
H8B H 0.099977 0.616755 0.517685 0.022 Uiso 1 1 calc R . . . .
C10 C 0.07117(13) 0.7948(3) 0.38794(16) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.045985 0.839185 0.327949 0.024 Uiso 1 1 calc R . . . .
C13 C 0.21947(12) 0.4596(2) 0.48141(14) 0.0143(4) Uani 1 1 d . . . . .
C17 C 0.21806(12) 0.4340(2) 0.30716(15) 0.0139(4) Uani 1 1 d . . . . .
C19 C 0.09752(12) 0.4084(2) 0.17322(15) 0.0147(4) Uani 1 1 d . . . . .
C20 C 0.01318(13) 0.4368(3) 0.12005(16) 0.0216(5) Uani 1 1 d . . . . .
H20A H 0.003546 0.543502 0.110884 0.032 Uiso 1 1 calc GR . . . .
H20B H -0.004834 0.397942 0.155505 0.032 Uiso 1 1 calc GR . . . .
H20C H -0.014301 0.387650 0.059002 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.19404(13) 0.2914(3) 0.17732(16) 0.0171(4) Uani 1 1 d . . . . .
C23 C 0.24435(12) 0.3442(3) 0.26849(15) 0.0162(4) Uani 1 1 d . . . . .
C25 C 0.15629(13) 0.1299(3) 0.04391(16) 0.0212(5) Uani 1 1 d . . . . .
H25A H 0.104260 0.158252 0.023345 0.025 Uiso 1 1 calc R . . . .
H25B H 0.161374 0.021401 0.052835 0.025 Uiso 1 1 calc R . . . .
C26 C 0.16637(13) 0.1727(3) -0.03077(16) 0.0198(5) Uani 1 1 d . . . . .
H26A H 0.129618 0.116537 -0.088828 0.024 Uiso 1 1 calc R . . . .
H26B H 0.155408 0.279354 -0.045017 0.024 Uiso 1 1 calc R . . . .
C28 C 0.25501(14) 0.1750(3) -0.07154(18) 0.0265(6) Uani 1 1 d . . . . .
H28A H 0.243134 0.280397 -0.089550 0.032 Uiso 1 1 calc R . . . .
H28B H 0.219583 0.113999 -0.127751 0.032 Uiso 1 1 calc R . . . .
C29 C 0.33718(15) 0.1427(3) -0.03458(18) 0.0260(5) Uani 1 1 d . . . . .
H29A H 0.348486 0.036755 -0.017778 0.031 Uiso 1 1 calc R . . . .
H29B H 0.344114 0.163519 -0.083985 0.031 Uiso 1 1 calc R . . . .
C31 C 0.37981(14) 0.1968(3) 0.11654(18) 0.0294(6) Uani 1 1 d . . . . .
H31A H 0.416131 0.257319 0.172623 0.035 Uiso 1 1 calc R . . . .
H31B H 0.392540 0.091447 0.134204 0.035 Uiso 1 1 calc R . . . .
C32 C 0.29892(13) 0.2261(3) 0.08528(17) 0.0222(5) Uani 1 1 d . . . . .
H32 H 0.287128 0.334006 0.072337 0.027 Uiso 1 1 calc R . . . .
C33 C 0.29148(14) 0.1777(4) 0.16211(17) 0.0312(6) Uani 1 1 d . . . . .
H33A H 0.304363 0.071448 0.175907 0.037 Uiso 1 1 calc R . . . .
H33B H 0.327938 0.234388 0.220019 0.037 Uiso 1 1 calc R . . . .
O34 O 0.45444(15) 0.5778(3) 0.27493(17) 0.0367(6) Uani 0.85 1 d . . P A 1
O34A O 0.4511(9) 0.8025(18) 0.4225(9) 0.043(4) Uani 0.15 1 d . . P B 2
C35A C 0.4394(15) 0.640(3) 0.401(2) 0.049(2) Uani 0.15 1 d . U P B 2
H35C H 0.478115 0.582414 0.457061 0.059 Uiso 0.15 1 calc R . P B 2
H35D H 0.387771 0.610064 0.380984 0.059 Uiso 0.15 1 calc R . P B 2
C36A C 0.4468(15) 0.614(3) 0.329(2) 0.055(2) Uani 0.15 1 d . U P B 2
H36C H 0.403083 0.554540 0.279106 0.066 Uiso 0.15 1 calc R . P B 2
H36D H 0.494748 0.559433 0.353433 0.066 Uiso 0.15 1 calc R . P B 2
C37A C 0.4484(15) 0.769(3) 0.288(2) 0.047(2) Uani 0.15 1 d . U P B 2
H37C H 0.410119 0.773267 0.219238 0.057 Uiso 0.15 1 calc R . P B 2
H37D H 0.499936 0.791600 0.304981 0.057 Uiso 0.15 1 calc R . P B 2
C38A C 0.4261(15) 0.875(4) 0.341(2) 0.054(3) Uani 0.15 1 d . U P B 2
H38C H 0.451700 0.972040 0.354295 0.064 Uiso 0.15 1 calc R . P B 2
H38D H 0.369924 0.890567 0.302235 0.064 Uiso 0.15 1 calc R . P B 2
C35 C 0.4146(2) 0.5312(5) 0.3116(3) 0.0457(9) Uani 0.85 1 d . U P A 1
H35A H 0.447445 0.466240 0.366519 0.055 Uiso 0.85 1 calc R . P A 1
H35B H 0.367670 0.475979 0.263605 0.055 Uiso 0.85 1 calc R . P A 1
C36 C 0.3940(3) 0.6696(6) 0.3395(4) 0.0607(10) Uani 0.85 1 d . U P A 1
H36A H 0.338047 0.687794 0.297002 0.073 Uiso 0.85 1 calc R . P A 1
H36B H 0.409751 0.661302 0.404422 0.073 Uiso 0.85 1 calc R . P A 1
C37 C 0.4365(3) 0.7901(6) 0.3321(5) 0.0683(12) Uani 0.85 1 d . U P A 1
H37A H 0.464140 0.852105 0.389207 0.082 Uiso 0.85 1 calc R . P A 1
H37B H 0.401309 0.853509 0.277146 0.082 Uiso 0.85 1 calc R . P A 1
C38 C 0.4919(3) 0.7108(5) 0.3211(4) 0.0565(10) Uani 0.85 1 d . U P A 1
H38A H 0.502820 0.770219 0.283331 0.068 Uiso 0.85 1 calc R . P A 1
H38B H 0.540797 0.690553 0.382961 0.068 Uiso 0.85 1 calc R . P A 1
H15 H 0.2628(16) 0.6387(19) 0.4679(19) 0.022(7) Uiso 1 1 d D . . . .
H16 H 0.3157(10) 0.444(3) 0.4317(17) 0.021(7) Uiso 1 1 d D . . . .
H12 H 0.0910(16) 0.545(4) 0.308(3) 0.054(11) Uiso 1 1 d 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
F1 C23 1.365(2) . ?
O11 C10 1.229(3) . ?
O12 N9 1.399(2) . ?
O12 H12 0.898(14) . ?
O14 C13 1.228(3) . ?
O30 C29 1.417(3) . ?
O30 C31 1.420(3) . ?
N9 C8 1.457(3) . ?
N9 C10 1.328(3) . ?
N15 N16 1.393(3) . ?
N15 C13 1.344(3) . ?
N15 H15 0.891(13) . ?
N16 C17 1.372(3) . ?
N16 H16 0.888(13) . ?
N18 C17 1.343(3) . ?
N18 C19 1.349(3) . ?
N21 C19 1.322(3) . ?
N21 C22 1.354(3) . ?
N24 C22 1.359(3) . ?
N24 C25 1.456(3) . ?
N24 C33 1.461(3) . ?
N27 C26 1.464(3) . ?
N27 C28 1.459(3) . ?
N27 C32 1.457(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(4) . ?
C1 C5 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.535(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.551(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.544(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.523(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.533(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.530(3) . ?
C7 C13 1.515(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10 0.9500 . ?
C17 C23 1.384(3) . ?
C19 C20 1.499(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.393(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.514(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.527(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O34 C35 1.417(4) . ?
O34 C38 1.410(5) . ?
O34A C35A 1.50(3) . ?
O34A C38A 1.37(3) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.39(4) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.58(4) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.60(4) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.507(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.482(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 O12 H12 109(2) . . ?
C29 O30 C31 109.05(19) . . ?
O12 N9 C8 117.11(18) . . ?
C10 N9 O12 117.30(19) . . ?
C10 N9 C8 124.1(2) . . ?
N16 N15 H15 114.7(18) . . ?
C13 N15 N16 120.83(18) . . ?
C13 N15 H15 120.9(18) . . ?
N15 N16 H16 112.6(18) . . ?
C17 N16 N15 118.96(18) . . ?
C17 N16 H16 118.3(18) . . ?
C17 N18 C19 115.12(18) . . ?
C19 N21 C22 118.79(19) . . ?
C22 N24 C25 122.7(2) . . ?
C22 N24 C33 124.8(2) . . ?
C25 N24 C33 112.38(19) . . ?
C28 N27 C26 111.50(18) . . ?
C32 N27 C26 109.72(18) . . ?
C32 N27 C28 110.12(19) . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
C2 C1 C5 103.5(2) . . ?
C5 C1 H1A 111.1 . . ?
C5 C1 H1B 111.1 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C1 C2 C3 104.1(2) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C2 C3 C4 106.0(2) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 C3 105.9(2) . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
C1 C5 C4 103.56(19) . . ?
C1 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
C6 C5 C1 112.53(19) . . ?
C6 C5 C4 115.49(19) . . ?
C6 C5 H5 108.3 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C5 C6 C7 114.83(18) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7 109.0 . . ?
C8 C7 C6 109.90(18) . . ?
C8 C7 H7 109.0 . . ?
C13 C7 C6 111.13(18) . . ?
C13 C7 H7 109.0 . . ?
C13 C7 C8 108.68(17) . . ?
N9 C8 C7 113.15(18) . . ?
N9 C8 H8A 108.9 . . ?
N9 C8 H8B 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
O11 C10 N9 123.5(2) . . ?
O11 C10 H10 118.2 . . ?
N9 C10 H10 118.2 . . ?
O14 C13 N15 122.8(2) . . ?
O14 C13 C7 123.1(2) . . ?
N15 C13 C7 113.93(18) . . ?
N16 C17 C23 117.96(19) . . ?
N18 C17 N16 120.84(19) . . ?
N18 C17 C23 121.19(19) . . ?
N18 C19 C20 116.64(19) . . ?
N21 C19 N18 126.9(2) . . ?
N21 C19 C20 116.45(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N21 C22 N24 116.9(2) . . ?
N21 C22 C23 117.4(2) . . ?
N24 C22 C23 125.6(2) . . ?
F1 C23 C17 116.27(19) . . ?
F1 C23 C22 123.09(19) . . ?
C17 C23 C22 120.48(19) . . ?
N24 C25 H25A 109.5 . . ?
N24 C25 H25B 109.5 . . ?
N24 C25 C26 110.9(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N27 C26 C25 110.39(19) . . ?
N27 C26 H26A 109.6 . . ?
N27 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N27 C28 H28A 109.8 . . ?
N27 C28 H28B 109.8 . . ?
N27 C28 C29 109.3(2) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
O30 C29 C28 110.6(2) . . ?
O30 C29 H29A 109.5 . . ?
O30 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O30 C31 H31A 109.2 . . ?
O30 C31 H31B 109.2 . . ?
O30 C31 C32 111.9(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
N27 C32 C31 109.69(19) . . ?
N27 C32 H32 109.7 . . ?
N27 C32 C33 108.6(2) . . ?
C31 C32 H32 109.7 . . ?
C31 C32 C33 109.4(2) . . ?
C33 C32 H32 109.7 . . ?
N24 C33 C32 110.1(2) . . ?
N24 C33 H33A 109.6 . . ?
N24 C33 H33B 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C38 O34 C35 106.5(3) . . ?
C38A O34A C35A 107.2(19) . . ?
O34A C35A H35C 110.2 . . ?
O34A C35A H35D 110.2 . . ?
H35C C35A H35D 108.5 . . ?
C36A C35A O34A 108(2) . . ?
C36A C35A H35C 110.2 . . ?
C36A C35A H35D 110.2 . . ?
C35A C36A H36C 110.0 . . ?
C35A C36A H36D 110.0 . . ?
C35A C36A C37A 109(2) . . ?
H36C C36A H36D 108.4 . . ?
C37A C36A H36C 110.0 . . ?
C37A C36A H36D 110.0 . . ?
C36A C37A H37C 111.9 . . ?
C36A C37A H37D 111.9 . . ?
C36A C37A C38A 99(2) . . ?
H37C C37A H37D 109.6 . . ?
C38A C37A H37C 111.9 . . ?
C38A C37A H37D 111.9 . . ?
O34A C38A C37A 105(2) . . ?
O34A C38A H38C 110.7 . . ?
O34A C38A H38D 110.7 . . ?
C37A C38A H38C 110.7 . . ?
C37A C38A H38D 110.7 . . ?
H38C C38A H38D 108.8 . . ?
O34 C35 H35A 110.4 . . ?
O34 C35 H35B 110.4 . . ?
O34 C35 C36 106.4(3) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 C35 105.2(4) . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C36 C37 C38 104.2(4) . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
O34 C38 C37 104.6(4) . . ?
O34 C38 H38A 110.8 . . ?
O34 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O14 1.00 2.40 3.287(3) 148 4_556 yes
C10 H10 O34 0.95 2.69 3.309(3) 123 3_455 yes
C33 H33B F1 0.99 2.09 2.837(3) 130 . yes
C36A H36D O11 0.99 2.43 3.33(3) 152 3_545 yes
C35 H35A O11 0.99 2.63 3.383(4) 133 3_545 yes
N15 H15 O14 0.891(13) 1.954(15) 2.827(2) 166(3) 4_556 yes
N16 H16 O11 0.888(13) 1.939(16) 2.787(3) 159(3) 4_546 yes
O12 H12 N15 0.898(14) 2.73(3) 3.358(3) 128(3) . yes
O12 H12 N18 0.898(14) 1.907(18) 2.773(2) 161(4) . yes

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
O12 N9 C8 C7 97.3(2) . . . . ?
O12 N9 C10 O11 173.9(2) . . . . ?
O30 C31 C32 N27 57.1(3) . . . . ?
O30 C31 C32 C33 176.0(2) . . . . ?
N15 N16 C17 N18 16.9(3) . . . . ?
N15 N16 C17 C23 -164.0(2) . . . . ?
N16 N15 C13 O14 -8.2(3) . . . . ?
N16 N15 C13 C7 175.52(17) . . . . ?
N16 C17 C23 F1 8.3(3) . . . . ?
N16 C17 C23 C22 -176.2(2) . . . . ?
N18 C17 C23 F1 -172.68(19) . . . . ?
N18 C17 C23 C22 2.9(3) . . . . ?
N21 C22 C23 F1 173.0(2) . . . . ?
N21 C22 C23 C17 -2.2(3) . . . . ?
N24 C22 C23 F1 -4.6(4) . . . . ?
N24 C22 C23 C17 -179.9(2) . . . . ?
N24 C25 C26 N27 55.2(3) . . . . ?
N27 C28 C29 O30 -60.3(3) . . . . ?
N27 C32 C33 N24 -59.3(3) . . . . ?
C1 C2 C3 C4 -24.0(3) . . . . ?
C1 C5 C6 C7 171.92(19) . . . . ?
C2 C1 C5 C4 -39.8(2) . . . . ?
C2 C1 C5 C6 -165.2(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C1 24.7(2) . . . . ?
C3 C4 C5 C6 148.1(2) . . . . ?
C4 C5 C6 C7 53.3(3) . . . . ?
C5 C1 C2 C3 39.7(2) . . . . ?
C5 C6 C7 C8 175.77(19) . . . . ?
C5 C6 C7 C13 55.4(2) . . . . ?
C6 C7 C8 N9 179.23(18) . . . . ?
C6 C7 C13 O14 44.0(3) . . . . ?
C6 C7 C13 N15 -139.71(19) . . . . ?
C8 N9 C10 O11 8.3(4) . . . . ?
C8 C7 C13 O14 -77.1(3) . . . . ?
C8 C7 C13 N15 99.2(2) . . . . ?
C10 N9 C8 C7 -97.1(3) . . . . ?
C13 N15 N16 C17 72.5(3) . . . . ?
C13 C7 C8 N9 -59.0(2) . . . . ?
C17 N18 C19 N21 -2.6(3) . . . . ?
C17 N18 C19 C20 177.0(2) . . . . ?
C19 N18 C17 N16 178.47(19) . . . . ?
C19 N18 C17 C23 -0.6(3) . . . . ?
C19 N21 C22 N24 177.2(2) . . . . ?
C19 N21 C22 C23 -0.6(3) . . . . ?
C22 N21 C19 N18 3.2(3) . . . . ?
C22 N21 C19 C20 -176.3(2) . . . . ?
C22 N24 C25 C26 122.5(3) . . . . ?
C22 N24 C33 C32 -120.3(3) . . . . ?
C25 N24 C22 N21 -9.1(4) . . . . ?
C25 N24 C22 C23 168.6(2) . . . . ?
C25 N24 C33 C32 55.5(3) . . . . ?
C26 N27 C28 C29 179.2(2) . . . . ?
C26 N27 C32 C31 -178.5(2) . . . . ?
C26 N27 C32 C33 62.0(2) . . . . ?
C28 N27 C26 C25 177.3(2) . . . . ?
C28 N27 C32 C31 -55.4(3) . . . . ?
C28 N27 C32 C33 -174.9(2) . . . . ?
C29 O30 C31 C32 -59.5(3) . . . . ?
C31 O30 C29 C28 60.8(3) . . . . ?
C31 C32 C33 N24 -178.9(2) . . . . ?
C32 N27 C26 C25 -60.4(3) . . . . ?
C32 N27 C28 C29 57.1(3) . . . . ?
C33 N24 C22 N21 166.3(2) . . . . ?
C33 N24 C22 C23 -16.1(4) . . . . ?
C33 N24 C25 C26 -53.4(3) . . . . ?
O34 C35 C36 C37 -9.8(5) . . . . ?
O34A C35A C36A C37A -11(3) . . . . ?
C35A O34A C38A C37A -36(2) . . . . ?
C35A C36A C37A C38A -9(3) . . . . ?
C36A C37A C38A O34A 28(2) . . . . ?
C38A O34A C35A C36A 30(3) . . . . ?
C35 O34 C38 C37 -37.3(5) . . . . ?
C35 C36 C37 C38 -12.0(6) . . . . ?
C36 C37 C38 O34 30.1(6) . . . . ?
C38 O34 C35 C36 29.7(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id DG-GSKBi
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1992412'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;

###original name tcd1173_5

_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '5(H2 O), 2(Cl), C25 H24 Co N5 O2'
_chemical_formula_sum            'C25 H34 Cl2 Co N5 O7'
_chemical_formula_weight         646.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2195(12)
_cell_length_b                   13.7845(11)
_cell_length_c                   14.5792(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.564(3)
_cell_angle_gamma                90
_cell_volume                     2946.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.658290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 47479 reflections, Rint = 0.0701
 (21198 with I > 3sig(I), Rint = 0.0547)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10966
_reflns_number_total             13118
_reflns_special_details          
;
 _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 v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.295
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         13118
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.041
_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)+(0.0586P)²+17.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          
'Refined as a 2 component rotational twin. Rotated from first domain by 180.0 degrees about reciprocal axis 1.000  0.000 -0.280  and real axis  1.000 -0.001  0.004. Twin law to convert hkl from first to this domain (SHELXL TWIN matrix): 1.003 -0.001 0.009 0.001 -1.000 0.000 -0.561 0.000 -1.003. One chloride anion is disordered over 4 sites with occupancies 21:39:20:20% and was refined using restraints (SUMP, SIMU). One water molecule was refined with restraints (ISOR). Water hydrogen atoms were placed in ideal locations to ensure hydrogen bonding networks.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8304(15)
 0.1696(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Cl2D \\sim Cl2B \\sim Cl2C \\sim Cl2A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Cl2B \\sim Cl2C \\sim Cl2A \\sim Cl2D: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 1*[Sof(Cl2D)]+1*[Sof(Cl2B)]+1*[Sof(Cl2C)]+1*[Sof(Cl2A)]=1 with esd of 0.001
5.a Riding coordinates:
 O5(H5A,H5B), O1(H1A,H1B), O4(H4A,H4B), O3(H3A,H3B), O2(H2A,H2B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_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
O5 O 0.9099(2) 0.1254(3) 0.2435(3) 0.0350(10) Uani 1 1 d . . . . .
H5A H 0.949434 0.118454 0.210600 0.053 Uiso 1 1 d R . . . .
H5B H 0.872854 0.076544 0.226690 0.053 Uiso 1 1 d R . . . .
Cl1 Cl 0.39506(8) 0.48018(8) 0.33169(8) 0.0188(2) Uani 1 1 d . . . . .
Co1 Co 0.68617(4) 0.39409(4) 0.18955(4) 0.01390(15) Uani 1 1 d . . . . .
N1 N 0.6869(3) 0.3917(3) 0.3206(3) 0.0133(7) Uani 1 1 d . . . . .
C2 C 0.6161(3) 0.4072(4) 0.3572(3) 0.0194(10) Uani 1 1 d . . . . .
H2 H 0.557574 0.419861 0.315553 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6267(4) 0.4052(4) 0.4548(4) 0.0229(10) Uani 1 1 d . . . . .
H3 H 0.575714 0.415461 0.479474 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7114(4) 0.3882(3) 0.5153(3) 0.0206(10) Uani 1 1 d . . . . .
H4 H 0.719533 0.388506 0.582193 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7856(4) 0.3705(4) 0.4781(4) 0.0228(10) Uani 1 1 d . . . . .
H5 H 0.844369 0.356936 0.518847 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7707(3) 0.3732(4) 0.3802(3) 0.0192(10) Uani 1 1 d . . . . .
C7 C 0.8430(3) 0.3529(4) 0.3298(3) 0.0207(10) Uani 1 1 d . . . . .
H7A H 0.903098 0.375517 0.368961 0.025 Uiso 1 1 calc R . . . .
H7B H 0.846849 0.282288 0.319010 0.025 Uiso 1 1 calc R . . . .
N8 N 0.6816(3) 0.5317(3) 0.1887(3) 0.0164(7) Uani 1 1 d . . . . .
C9 C 0.6041(3) 0.5840(3) 0.1608(4) 0.0222(10) Uani 1 1 d . . . . .
H9 H 0.547150 0.551351 0.141435 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6062(4) 0.6833(4) 0.1600(4) 0.0286(11) Uani 1 1 d . . . . .
H10 H 0.551101 0.719347 0.140021 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6890(4) 0.7306(4) 0.1885(5) 0.0332(12) Uani 1 1 d . . . . .
H11 H 0.691449 0.799442 0.188001 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7683(4) 0.6768(4) 0.2177(4) 0.0285(11) Uani 1 1 d . . . . .
H12 H 0.825842 0.708217 0.237762 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7627(3) 0.5764(4) 0.2173(4) 0.0203(9) Uani 1 1 d . . . . .
C14 C 0.8434(4) 0.5111(4) 0.2498(4) 0.0288(12) Uani 1 1 d . . . . .
H14A H 0.873048 0.523382 0.317960 0.035 Uiso 1 1 calc R . . . .
H14B H 0.888186 0.526192 0.213491 0.035 Uiso 1 1 calc R . . . .
N15 N 0.7084(3) 0.3935(4) 0.0649(3) 0.0245(9) Uani 1 1 d . . . . .
C16 C 0.6449(4) 0.4054(4) -0.0181(3) 0.0227(10) Uani 1 1 d . . . . .
H16 H 0.582983 0.414091 -0.018119 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6677(4) 0.4052(4) -0.1033(4) 0.0288(12) Uani 1 1 d . . . . .
H17 H 0.622193 0.413531 -0.161779 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7588(4) 0.3927(4) -0.1024(4) 0.0305(12) Uani 1 1 d . . . . .
H18 H 0.776412 0.393278 -0.160144 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8233(4) 0.3794(4) -0.0161(4) 0.0286(12) Uani 1 1 d . . . . .
H19 H 0.885643 0.370323 -0.014034 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7957(4) 0.3796(4) 0.0679(4) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.8576(3) 0.3588(4) 0.1648(3) 0.0243(11) Uani 1 1 d . . . . .
H21A H 0.862781 0.287870 0.175801 0.029 Uiso 1 1 calc R . . . .
H21B H 0.919222 0.385111 0.169987 0.029 Uiso 1 1 calc R . . . .
N22 N 0.8174(3) 0.4057(3) 0.2364(3) 0.0175(8) Uani 1 1 d . . . . .
O23 O 0.6868(2) 0.2562(2) 0.1909(2) 0.0150(6) Uani 1 1 d . . . . .
C24 C 0.6045(3) 0.2252(3) 0.1649(3) 0.0134(8) Uani 1 1 d . . . . .
H24 H 0.592678 0.157503 0.164601 0.016 Uiso 1 1 calc R . . . .
N25 N 0.5367(3) 0.2866(3) 0.1387(3) 0.0162(8) Uani 1 1 d . . . . .
O26 O 0.5590(2) 0.3846(2) 0.1430(2) 0.0169(7) Uani 1 1 d . . . . .
C27 C 0.4410(3) 0.2654(4) 0.1065(3) 0.0183(9) Uani 1 1 d . . . . .
C28 C 0.4111(3) 0.1763(4) 0.0692(4) 0.0282(12) Uani 1 1 d . . . . .
H28 H 0.453328 0.127251 0.064163 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3176(4) 0.1591(4) 0.0389(5) 0.0345(13) Uani 1 1 d . . . . .
H29 H 0.295884 0.097340 0.013920 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2563(4) 0.2311(5) 0.0448(4) 0.0336(13) Uani 1 1 d . . . . .
H30 H 0.192579 0.219005 0.023420 0.040 Uiso 1 1 calc R . . . .
C31 C 0.2878(3) 0.3205(4) 0.0818(5) 0.0312(12) Uani 1 1 d . . . . .
H31 H 0.245765 0.370387 0.085319 0.037 Uiso 1 1 calc R . . . .
C32 C 0.3807(3) 0.3378(4) 0.1137(4) 0.0249(11) Uani 1 1 d . . . . .
H32 H 0.402590 0.398945 0.140309 0.030 Uiso 1 1 calc R . . . .
O1 O 0.1835(3) 0.4497(3) 0.2698(4) 0.0457(11) Uani 1 1 d . . . . .
H1A H 0.241626 0.461540 0.290677 0.069 Uiso 1 1 d R . . . .
H1B H 0.166526 0.435460 0.320587 0.069 Uiso 1 1 d R . . . .
O4 O 0.9411(3) 0.6309(5) 0.0942(3) 0.0659(18) Uani 1 1 d . U . A 1
H4A H 0.992931 0.641270 0.136120 0.099 Uiso 1 1 d R . . A 1
H4B H 0.946171 0.660791 0.043310 0.099 Uiso 1 1 d R . . A 1
O3 O 0.9353(3) 0.8802(5) 0.4008(4) 0.0611(16) Uani 1 1 d . . . . .
H3A H 0.899160 0.902263 0.348188 0.092 Uiso 1 1 d R . . . .
H3B H 0.951769 0.821233 0.391728 0.092 Uiso 1 1 d R . . . .
O2 O 0.9322(4) 0.6520(5) 0.6470(4) 0.0633(16) Uani 1 1 d . . . . .
H2A H 0.916830 0.620444 0.593494 0.095 Uiso 1 1 d R . . . .
H2B H 0.934300 0.712384 0.630484 0.095 Uiso 1 1 d R . . . .
Cl2B Cl 0.9944(5) 0.6909(5) 0.3780(5) 0.0735(19) Uani 0.387(7) 1 d . U . B 2
Cl2C Cl 0.9752(6) 0.6463(7) 0.4342(7) 0.050(2) Uani 0.200(6) 1 d . U . C 3
Cl2A Cl 1.000000 0.500000 0.500000 0.0355(15) Uani 0.428(8) 2 d S TU P D 1
Cl2D Cl 0.9333(7) 0.5628(7) 0.4884(7) 0.054(2) Uani 0.199(5) 1 d . U . E 4


_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
O5 H5A 0.8704 . ?
O5 H5B 0.8696 . ?
Co1 N1 1.908(4) . ?
Co1 N8 1.898(4) . ?
Co1 N15 1.935(4) . ?
Co1 N22 1.937(4) . ?
Co1 O23 1.901(3) . ?
Co1 O26 1.876(3) . ?
N1 C2 1.341(6) . ?
N1 C6 1.361(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(7) . ?
C6 C7 1.503(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N22 1.501(6) . ?
N8 C9 1.348(6) . ?
N8 C13 1.342(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 C14 1.494(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N22 1.504(7) . ?
N15 C16 1.341(6) . ?
N15 C20 1.333(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 C21 1.500(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N22 1.491(6) . ?
O23 C24 1.280(5) . ?
C24 H24 0.9500 . ?
C24 N25 1.310(6) . ?
N25 O26 1.391(5) . ?
N25 C27 1.435(6) . ?
C27 C28 1.370(7) . ?
C27 C32 1.379(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(7) . ?
C32 H32 0.9500 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8697 . ?
O4 H4A 0.8702 . ?
O4 H4B 0.8702 . ?
O3 H3A 0.8704 . ?
O3 H3B 0.8708 . ?
O2 H2A 0.8684 . ?
O2 H2B 0.8695 . ?
Cl2D H2A 1.8016 . ?

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
H5A O5 H5B 104.5 . . ?
N1 Co1 N15 169.92(17) . . ?
N1 Co1 N22 85.43(17) . . ?
N8 Co1 N1 90.79(17) . . ?
N8 Co1 N15 90.77(19) . . ?
N8 Co1 N22 87.25(17) . . ?
N8 Co1 O23 178.12(16) . . ?
N15 Co1 N22 84.70(17) . . ?
O23 Co1 N1 88.50(15) . . ?
O23 Co1 N15 90.24(18) . . ?
O23 Co1 N22 94.42(16) . . ?
O26 Co1 N1 95.13(16) . . ?
O26 Co1 N8 92.01(15) . . ?
O26 Co1 N15 94.77(16) . . ?
O26 Co1 N22 179.08(16) . . ?
O26 Co1 O23 86.32(13) . . ?
C2 N1 Co1 127.3(3) . . ?
C2 N1 C6 119.4(4) . . ?
C6 N1 Co1 113.3(3) . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 121.9(5) . . ?
N1 C6 C7 114.0(4) . . ?
C5 C6 C7 124.1(4) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N22 C7 C6 107.9(4) . . ?
N22 C7 H7A 110.1 . . ?
N22 C7 H7B 110.1 . . ?
C9 N8 Co1 124.3(3) . . ?
C13 N8 Co1 115.3(3) . . ?
C13 N8 C9 120.4(4) . . ?
N8 C9 H9 119.4 . . ?
N8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(5) . . ?
C13 C12 H12 120.5 . . ?
N8 C13 C12 120.6(5) . . ?
N8 C13 C14 115.6(4) . . ?
C12 C13 C14 123.8(4) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 N22 112.1(4) . . ?
H14A C14 H14B 107.9 . . ?
N22 C14 H14A 109.2 . . ?
N22 C14 H14B 109.2 . . ?
C16 N15 Co1 125.6(3) . . ?
C20 N15 Co1 113.2(3) . . ?
C20 N15 C16 121.2(4) . . ?
N15 C16 H16 119.4 . . ?
N15 C16 C17 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
N15 C20 C19 120.2(5) . . ?
N15 C20 C21 115.2(4) . . ?
C19 C20 C21 124.4(5) . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
N22 C21 C20 107.8(4) . . ?
N22 C21 H21A 110.2 . . ?
N22 C21 H21B 110.2 . . ?
C7 N22 Co1 105.7(3) . . ?
C7 N22 C14 110.8(4) . . ?
C14 N22 Co1 109.6(3) . . ?
C21 N22 Co1 107.1(3) . . ?
C21 N22 C7 111.7(4) . . ?
C21 N22 C14 111.5(4) . . ?
C24 O23 Co1 109.2(3) . . ?
O23 C24 H24 119.9 . . ?
O23 C24 N25 120.2(4) . . ?
N25 C24 H24 119.9 . . ?
C24 N25 O26 116.8(4) . . ?
C24 N25 C27 128.0(4) . . ?
O26 N25 C27 115.3(3) . . ?
N25 O26 Co1 107.4(2) . . ?
C28 C27 N25 120.8(4) . . ?
C28 C27 C32 121.4(4) . . ?
C32 C27 N25 117.7(4) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(5) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.3(5) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
H1A O1 H1B 104.6 . . ?
H4A O4 H4B 104.5 . . ?
H3A O3 H3B 109.4 . . ?
H2A O2 H2B 104.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A Cl2B 0.87 2.00 2.732(8) 141 2_745
O5 H5B O1 0.87 1.96 2.789(6) 160 2_645
C2 H2 Cl1 0.95 2.68 3.434(5) 137 .
C4 H4 O23 0.95 2.68 3.343(6) 128 4_566
C7 H7A O2 0.99 2.61 3.347(7) 132 3_766
C14 H14A Cl2C 0.99 2.60 3.439(11) 143 .
C14 H14A Cl2D 0.99 2.47 3.454(12) 174 .
C14 H14B O4 0.99 2.55 3.448(8) 151 .
C21 H21A O5 0.99 2.48 3.437(7) 164 .
C24 H24 Cl1 0.95 2.45 3.378(4) 165 2_645
O1 H1A Cl1 0.87 2.26 3.130(4) 173 .
O1 H1B O2 0.87 2.08 2.773(7) 136 3_666
O4 H4A O5 0.87 1.98 2.805(6) 158 2_755
O4 H4B O3 0.87 2.12 2.802(7) 135 4_575
O3 H3A O1 0.87 1.95 2.822(7) 179 2_655
O3 H3B Cl2B 0.87 1.94 2.808(10) 177 .
O3 H3B Cl2C 0.87 2.49 3.293(12) 153 .
O2 H2A Cl2C 0.87 2.72 3.339(12) 129 .
O2 H2A Cl2A 0.87 2.67 3.351(6) 136 .
O2 H2A Cl2D 0.87 1.80 2.622(12) 157 .
O2 H2B O4 0.87 2.23 3.102(10) 178 4_576

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C3 -178.7(4) . . . . ?
Co1 N1 C6 C5 178.7(4) . . . . ?
Co1 N1 C6 C7 -3.4(5) . . . . ?
Co1 N8 C9 C10 -178.5(4) . . . . ?
Co1 N8 C13 C12 178.5(4) . . . . ?
Co1 N8 C13 C14 -2.9(6) . . . . ?
Co1 N15 C16 C17 179.1(4) . . . . ?
Co1 N15 C20 C19 -178.5(4) . . . . ?
Co1 N15 C20 C21 5.0(6) . . . . ?
Co1 O23 C24 N25 2.9(5) . . . . ?
N1 Co1 N8 C9 -95.1(4) . . . . ?
N1 Co1 N8 C13 85.8(4) . . . . ?
N1 Co1 O26 N25 -86.2(3) . . . . ?
N1 C2 C3 C4 0.8(8) . . . . ?
N1 C6 C7 N22 28.3(6) . . . . ?
C2 N1 C6 C5 -0.4(7) . . . . ?
C2 N1 C6 C7 177.4(4) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 N1 -0.5(8) . . . . ?
C4 C5 C6 C7 -178.2(5) . . . . ?
C5 C6 C7 N22 -153.8(5) . . . . ?
C6 N1 C2 C3 0.3(7) . . . . ?
C6 C7 N22 Co1 -38.5(4) . . . . ?
C6 C7 N22 C14 80.2(5) . . . . ?
C6 C7 N22 C21 -154.8(4) . . . . ?
N8 Co1 O26 N25 -177.2(3) . . . . ?
N8 C9 C10 C11 -0.2(9) . . . . ?
N8 C13 C14 N22 4.5(7) . . . . ?
C9 N8 C13 C12 -0.7(8) . . . . ?
C9 N8 C13 C14 177.9(5) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 N8 0.2(8) . . . . ?
C11 C12 C13 C14 -178.3(6) . . . . ?
C12 C13 C14 N22 -176.9(5) . . . . ?
C13 N8 C9 C10 0.7(8) . . . . ?
C13 C14 N22 Co1 -3.9(5) . . . . ?
C13 C14 N22 C7 -120.3(5) . . . . ?
C13 C14 N22 C21 114.6(5) . . . . ?
N15 Co1 N8 C9 94.9(4) . . . . ?
N15 Co1 N8 C13 -84.2(4) . . . . ?
N15 Co1 O26 N25 91.9(3) . . . . ?
N15 C16 C17 C18 -0.2(9) . . . . ?
N15 C20 C21 N22 -27.7(7) . . . . ?
C16 N15 C20 C19 1.6(8) . . . . ?
C16 N15 C20 C21 -174.9(5) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C18 C19 C20 N15 -0.8(9) . . . . ?
C18 C19 C20 C21 175.3(5) . . . . ?
C19 C20 C21 N22 156.0(5) . . . . ?
C20 N15 C16 C17 -1.1(8) . . . . ?
C20 C21 N22 Co1 36.3(5) . . . . ?
C20 C21 N22 C7 151.7(4) . . . . ?
C20 C21 N22 C14 -83.7(5) . . . . ?
N22 Co1 N8 C9 179.6(4) . . . . ?
N22 Co1 N8 C13 0.4(4) . . . . ?
O23 Co1 O26 N25 2.0(3) . . . . ?
O23 C24 N25 O26 -1.4(6) . . . . ?
O23 C24 N25 C27 179.2(4) . . . . ?
C24 N25 O26 Co1 -1.0(5) . . . . ?
C24 N25 C27 C28 -22.4(7) . . . . ?
C24 N25 C27 C32 158.2(5) . . . . ?
N25 C27 C28 C29 -180.0(5) . . . . ?
N25 C27 C32 C31 178.8(5) . . . . ?
O26 Co1 N8 C9 0.1(4) . . . . ?
O26 Co1 N8 C13 -179.0(4) . . . . ?
O26 N25 C27 C28 158.1(5) . . . . ?
O26 N25 C27 C32 -21.3(6) . . . . ?
C27 N25 O26 Co1 178.5(3) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C28 C27 C32 C31 -0.6(9) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C30 C31 C32 C27 1.2(9) . . . . ?
C32 C27 C28 C29 -0.6(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id KMD9
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8304(15)
2 0.1696(15)
