# 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_17ma005c2_pm107
_database_code_depnum_ccdc_archive 'CCDC 2015875'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_date             2017-01-25T16:48:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C44 H43 Co F12 N13 O4 P2'
_chemical_formula_moiety         'C38 H34 Co N10 O4, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_weight         1166.78

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5415(4)
_cell_length_b                   13.9618(4)
_cell_length_c                   15.2652(4)
_cell_angle_alpha                67.212(3)
_cell_angle_beta                 82.957(2)
_cell_angle_gamma                83.194(2)
_cell_volume                     2438.35(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14148
_cell_measurement_theta_min      1.695
_cell_measurement_theta_max      27.883

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.043
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1190
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0214
1 0 0 0.0214
0 -1 0 0.041
0 1 0 0.041
-1 -1 -5 0.1488
-3 5 4 0.072
1 3 5 0.1498
0 5 3 0.0793


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.979

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      123(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0248567
_diffrn_orient_matrix_ub_12      0.05147
_diffrn_orient_matrix_ub_13      -0.0146446
_diffrn_orient_matrix_ub_21      -0.0512511
_diffrn_orient_matrix_ub_22      -0.0201381
_diffrn_orient_matrix_ub_23      0.0160662
_diffrn_orient_matrix_ub_31      0.0047545
_diffrn_orient_matrix_ub_32      0.0004333
_diffrn_orient_matrix_ub_33      0.0456669
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_number            44161
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.913
_reflns_Friedel_coverage         0
_reflns_number_total             11003
_reflns_number_gt                8749
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+3.3586P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11003
_refine_ls_number_parameters     692
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.21
_refine_diff_density_min         -0.72
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C6 C 0.50755(19) 0.82335(19) 0.22015(17) 0.0151(5) Uani 1 1 d . . . . .
C5 C 0.5366(2) 0.77463(19) 0.31414(17) 0.0176(5) Uani 1 1 d . . . . .
H5 H 0.537263 0.700969 0.344567 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5643(2) 0.8315(2) 0.36344(18) 0.0215(5) Uani 1 1 d . . . . .
H4 H 0.582426 0.797418 0.427491 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5654(2) 0.9378(2) 0.31902(18) 0.0220(5) Uani 1 1 d . . . . .
H3 H 0.583889 0.977733 0.352336 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5422(2) 1.0998(2) 0.1831(2) 0.0260(6) Uani 1 1 d . . . . .
H2A H 0.483382 1.132382 0.213226 0.039 Uiso 1 1 calc R U . . .
H2B H 0.533121 1.122977 0.114942 0.039 Uiso 1 1 calc R U . . .
H2C H 0.611278 1.120056 0.191456 0.039 Uiso 1 1 calc R U . . .
C1 C 0.5122(2) 0.93201(19) 0.17798(17) 0.0176(5) Uani 1 1 d . . . . .
H1 H 0.49551 0.968375 0.113749 0.021 Uiso 1 1 calc R U . . .
C7 C 0.42575(19) 0.80204(19) 0.09714(17) 0.0163(5) Uani 1 1 d . . . . .
C8 C 0.3912(2) 0.71963(19) 0.06758(16) 0.0168(5) Uani 1 1 d . . . . .
C9 C 0.3127(2) 0.7391(2) 0.00493(17) 0.0195(5) Uani 1 1 d . . . . .
H9 H 0.279733 0.807393 -0.024697 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2837(2) 0.6560(2) -0.01329(18) 0.0223(5) Uani 1 1 d . . . . .
H10 H 0.229487 0.666945 -0.055223 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3339(2) 0.5571(2) 0.02966(18) 0.0210(5) Uani 1 1 d . . . . .
H11 H 0.314149 0.499629 0.018175 0.025 Uiso 1 1 calc R U . . .
C12 C 0.41337(19) 0.54423(19) 0.08974(16) 0.0163(5) Uani 1 1 d . . . . .
C13 C 0.4743(2) 0.44037(19) 0.14043(17) 0.0170(5) Uani 1 1 d . . . . .
C14 C 0.6033(2) 0.3565(2) 0.24940(18) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.5501(3) 0.2709(2) 0.31417(19) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.474293 0.2705 0.315247 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6082(3) 0.1871(2) 0.3765(2) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.572054 0.129592 0.421278 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7184(3) 0.1869(2) 0.3738(2) 0.0378(8) Uani 1 1 d . . . . .
H17 H 0.758477 0.129244 0.416417 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8879(3) 0.2674(3) 0.3081(3) 0.0457(9) Uani 1 1 d . . . . .
H18A H 0.9062 0.283575 0.361247 0.069 Uiso 1 1 calc R U . . .
H18B H 0.914771 0.319841 0.24767 0.069 Uiso 1 1 calc R U . . .
H18C H 0.921101 0.198382 0.313651 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7149(2) 0.3516(2) 0.24986(19) 0.0234(6) Uani 1 1 d . . . . .
H19 H 0.753458 0.408021 0.206362 0.028 Uiso 1 1 calc R U . . .
C20 C 0.25297(19) 0.62622(19) 0.27587(17) 0.0177(5) Uani 1 1 d . . . . .
H20 H 0.28756 0.687924 0.262463 0.021 Uiso 1 1 calc R U . . .
C21 C 0.0981(2) 0.7385(2) 0.2027(2) 0.0282(6) Uani 1 1 d . . . . .
H21A H 0.125436 0.765023 0.135316 0.042 Uiso 1 1 calc R U . . .
H21B H 0.11348 0.785885 0.232148 0.042 Uiso 1 1 calc R U . . .
H21C H 0.020047 0.733854 0.207619 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0983(2) 0.5495(2) 0.2705(2) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.026774 0.55689 0.252848 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1484(2) 0.4523(2) 0.3148(2) 0.0305(6) Uani 1 1 d . . . . .
H23 H 0.110825 0.392287 0.328528 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2528(2) 0.4406(2) 0.33988(19) 0.0239(6) Uani 1 1 d . . . . .
H24 H 0.286781 0.373039 0.370597 0.029 Uiso 1 1 calc R U . . .
C25 C 0.30831(19) 0.52940(19) 0.31954(16) 0.0158(5) Uani 1 1 d . . . . .
C26 C 0.45804(19) 0.45331(18) 0.41006(16) 0.0153(5) Uani 1 1 d . . . . .
C27 C 0.57808(19) 0.45759(18) 0.40905(16) 0.0149(5) Uani 1 1 d . . . . .
C28 C 0.6406(2) 0.39171(19) 0.48140(17) 0.0175(5) Uani 1 1 d . . . . .
H28 H 0.609479 0.338166 0.535347 0.021 Uiso 1 1 calc R U . . .
C29 C 0.7499(2) 0.4062(2) 0.47275(17) 0.0194(5) Uani 1 1 d . . . . .
H29 H 0.793993 0.363217 0.521883 0.023 Uiso 1 1 calc R U . . .
C30 C 0.7948(2) 0.4832(2) 0.39272(17) 0.0183(5) Uani 1 1 d . . . . .
H30 H 0.868865 0.494847 0.38695 0.022 Uiso 1 1 calc R U . . .
C31 C 0.72861(19) 0.54303(18) 0.32114(17) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.76551(19) 0.62472(19) 0.22663(17) 0.0154(5) Uani 1 1 d . . . . .
C33 C 0.71154(19) 0.73042(19) 0.07409(17) 0.0163(5) Uani 1 1 d . . . . .
C34 C 0.6792(2) 0.7177(2) -0.00518(17) 0.0201(5) Uani 1 1 d . . . . .
H34 H 0.641952 0.65877 0.003692 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7010(2) 0.7899(2) -0.09589(18) 0.0250(6) Uani 1 1 d . . . . .
H35 H 0.681167 0.779443 -0.149465 0.03 Uiso 1 1 calc R U . . .
C36 C 0.7516(2) 0.8774(2) -0.10863(18) 0.0250(6) Uani 1 1 d . . . . .
H36 H 0.766779 0.927536 -0.17095 0.03 Uiso 1 1 calc R U . . .
C37 C 0.8298(2) 0.9869(2) -0.0459(2) 0.0263(6) Uani 1 1 d . . . . .
H37A H 0.860166 1.0183 -0.112089 0.039 Uiso 1 1 calc R U . . .
H37B H 0.887333 0.969463 -0.002944 0.039 Uiso 1 1 calc R U . . .
H37C H 0.775397 1.036536 -0.031641 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7609(2) 0.82050(19) 0.05735(17) 0.0178(5) Uani 1 1 d . . . . .
H38 H 0.782117 0.832661 0.109575 0.021 Uiso 1 1 calc R U . . .
C40 C 0.9242(3) 0.5761(3) 0.0425(3) 0.0460(9) Uani 1 1 d . . . . .
C39 C 0.9763(3) 0.6725(3) -0.0056(3) 0.0597(11) Uani 1 1 d . . . . .
H39A H 0.940676 0.715143 -0.063484 0.09 Uiso 1 1 calc R U . . .
H39B H 1.052309 0.656684 -0.022847 0.09 Uiso 1 1 calc R U . . .
H39C H 0.971071 0.710689 0.036897 0.09 Uiso 1 1 calc R U . . .
C42 C 1.0740(3) 0.3158(3) 0.5725(2) 0.0368(7) Uani 1 1 d . . . . .
C41 C 1.1785(2) 0.2659(3) 0.6007(2) 0.0331(7) Uani 1 1 d . . . . .
H41A H 1.181646 0.249628 0.668848 0.05 Uiso 1 1 calc R U . . .
H41B H 1.234267 0.312796 0.563984 0.05 Uiso 1 1 calc R U . . .
H41C H 1.190504 0.20142 0.588434 0.05 Uiso 1 1 calc R U . . .
C44 C 0.8440(4) 0.1276(3) 0.6364(3) 0.0488(9) Uani 1 1 d . . . . .
C43 C 0.9369(3) 0.1013(3) 0.5820(3) 0.0535(10) Uani 1 1 d . . . . .
H43A H 0.962674 0.165023 0.532058 0.08 Uiso 1 1 calc R U . . .
H43B H 0.917147 0.055296 0.552745 0.08 Uiso 1 1 calc R U . . .
H43C H 0.994144 0.065535 0.624369 0.08 Uiso 1 1 calc R U . . .
N1 N 0.54017(17) 0.98522(16) 0.22804(14) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.47721(16) 0.76007(15) 0.17721(14) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.43999(16) 0.62428(16) 0.10790(13) 0.0148(4) Uani 1 1 d . . . . .
N4 N 0.55169(16) 0.44885(16) 0.19029(14) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.7687(2) 0.26812(19) 0.31098(17) 0.0312(6) Uani 1 1 d . . . . .
N6 N 0.15132(17) 0.63375(17) 0.25236(15) 0.0208(5) Uani 1 1 d . . . . .
N7 N 0.41660(16) 0.52872(15) 0.33277(14) 0.0148(4) Uani 1 1 d . . . . .
N8 N 0.62297(16) 0.52955(15) 0.33107(13) 0.0136(4) Uani 1 1 d . . . . .
N9 N 0.68979(16) 0.65445(16) 0.16466(14) 0.0152(4) Uani 1 1 d . . . . .
N10 N 0.77924(17) 0.89123(16) -0.03230(15) 0.0200(4) Uani 1 1 d . . . . .
N11 N 0.8828(3) 0.5007(3) 0.0796(3) 0.0627(10) Uani 1 1 d . . . . .
N12 N 0.9914(3) 0.3552(3) 0.5514(3) 0.0639(10) Uani 1 1 d . . . . .
N13 N 0.7716(3) 0.1496(3) 0.6794(3) 0.0734(11) Uani 1 1 d . . . . .
O1 O 0.40235(16) 0.89551(14) 0.04806(13) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.45035(15) 0.36176(14) 0.13083(13) 0.0237(4) Uani 1 1 d . . . . .
O3 O 0.41055(14) 0.38712(13) 0.47833(12) 0.0203(4) Uani 1 1 d . . . . .
O4 O 0.85841(14) 0.65372(14) 0.21459(13) 0.0221(4) Uani 1 1 d . . . . .
P1 P 0.88502(6) 0.04842(6) 0.18358(5) 0.02725(17) Uani 1 1 d . . . . .
F1 F 0.82089(15) 0.15652(14) 0.17822(13) 0.0396(4) Uani 1 1 d . . . . .
F2 F 0.99148(15) 0.08494(16) 0.20568(14) 0.0443(5) Uani 1 1 d . . . . .
F3 F 0.92032(14) 0.10033(14) 0.07157(12) 0.0345(4) Uani 1 1 d . . . . .
F4 F 0.94852(16) -0.05925(14) 0.18801(15) 0.0479(5) Uani 1 1 d . . . . .
F5 F 0.77912(14) 0.01209(15) 0.15970(13) 0.0402(4) Uani 1 1 d . . . . .
F6 F 0.84842(17) -0.00165(17) 0.29455(13) 0.0496(5) Uani 1 1 d . . . . .
P2 P 0.74476(8) -0.12396(7) 0.60376(6) 0.0431(2) Uani 1 1 d . . . . .
F7 F 0.6563(3) -0.0517(4) 0.6276(4) 0.163(2) Uani 1 1 d . . . . .
F8 F 0.8194(2) -0.1060(2) 0.67205(16) 0.0724(8) Uani 1 1 d . . . . .
F9 F 0.7964(3) -0.03454(18) 0.51593(17) 0.0784(8) Uani 1 1 d . . . . .
F10 F 0.8395(2) -0.2027(2) 0.58271(19) 0.0791(8) Uani 1 1 d . . . . .
F11 F 0.6752(2) -0.1481(3) 0.5375(2) 0.1007(11) Uani 1 1 d . . . . .
F12 F 0.7005(3) -0.2211(3) 0.69249(17) 0.0978(11) Uani 1 1 d . . . . .
Co1 Co 0.53529(3) 0.59470(2) 0.21547(2) 0.01256(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C6 N2 1.394(3) . ?
C6 C5 1.403(3) . ?
C6 C1 1.405(3) . ?
C5 C4 1.382(3) . ?
C5 H5 0.95 . ?
C4 C3 1.373(4) . ?
C4 H4 0.95 . ?
C3 N1 1.347(3) . ?
C3 H3 0.95 . ?
C2 N1 1.479(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C1 N1 1.351(3) . ?
C1 H1 0.95 . ?
C7 O1 1.248(3) . ?
C7 N2 1.343(3) . ?
C7 C8 1.511(3) . ?
C8 N3 1.338(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.390(4) . ?
C9 H9 0.95 . ?
C10 C11 1.388(4) . ?
C10 H10 0.95 . ?
C11 C12 1.386(3) . ?
C11 H11 0.95 . ?
C12 N3 1.337(3) . ?
C12 C13 1.516(3) . ?
C13 O2 1.237(3) . ?
C13 N4 1.347(3) . ?
C14 C19 1.393(4) . ?
C14 N4 1.393(3) . ?
C14 C15 1.401(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.95 . ?
C16 C17 1.378(5) . ?
C16 H16 0.95 . ?
C17 N5 1.335(4) . ?
C17 H17 0.95 . ?
C18 N5 1.488(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N5 1.346(3) . ?
C19 H19 0.95 . ?
C20 N6 1.348(3) . ?
C20 C25 1.395(3) . ?
C20 H20 0.95 . ?
C21 N6 1.481(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N6 1.338(3) . ?
C22 C23 1.374(4) . ?
C22 H22 0.95 . ?
C23 C24 1.383(4) . ?
C23 H23 0.95 . ?
C24 C25 1.403(3) . ?
C24 H24 0.95 . ?
C25 N7 1.396(3) . ?
C26 O3 1.236(3) . ?
C26 N7 1.352(3) . ?
C26 C27 1.512(3) . ?
C27 N8 1.337(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.393(4) . ?
C28 H28 0.95 . ?
C29 C30 1.386(4) . ?
C29 H29 0.95 . ?
C30 C31 1.389(3) . ?
C30 H30 0.95 . ?
C31 N8 1.342(3) . ?
C31 C32 1.511(3) . ?
C32 O4 1.248(3) . ?
C32 N9 1.339(3) . ?
C33 C38 1.388(3) . ?
C33 N9 1.397(3) . ?
C33 C34 1.402(3) . ?
C34 C35 1.378(4) . ?
C34 H34 0.95 . ?
C35 C36 1.380(4) . ?
C35 H35 0.95 . ?
C36 N10 1.343(3) . ?
C36 H36 0.95 . ?
C37 N10 1.478(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 N10 1.353(3) . ?
C38 H38 0.95 . ?
C40 N11 1.137(5) . ?
C40 C39 1.450(5) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C42 N12 1.135(4) . ?
C42 C41 1.441(4) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C44 N13 1.138(6) . ?
C44 C43 1.442(6) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
N2 Co1 2.205(2) . ?
N3 Co1 2.0334(19) . ?
N4 Co1 2.196(2) . ?
N7 Co1 2.160(2) . ?
N8 Co1 2.0361(19) . ?
N9 Co1 2.137(2) . ?
P1 F6 1.593(2) . ?
P1 F4 1.5967(19) . ?
P1 F2 1.601(2) . ?
P1 F1 1.6013(18) . ?
P1 F3 1.6048(18) . ?
P1 F5 1.6049(19) . ?
P2 F7 1.517(3) . ?
P2 F11 1.566(3) . ?
P2 F9 1.568(2) . ?
P2 F8 1.588(2) . ?
P2 F12 1.598(3) . ?
P2 F10 1.611(3) . ?

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
N2 C6 C5 117.4(2) . . ?
N2 C6 C1 126.1(2) . . ?
C5 C6 C1 116.5(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C3 C4 119.8(2) . . ?
N1 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 C6 120.6(2) . . ?
N1 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
O1 C7 N2 129.5(2) . . ?
O1 C7 C8 118.6(2) . . ?
N2 C7 C8 111.9(2) . . ?
N3 C8 C9 121.4(2) . . ?
N3 C8 C7 115.3(2) . . ?
C9 C8 C7 123.2(2) . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 121.2(2) . . ?
N3 C12 C13 115.4(2) . . ?
C11 C12 C13 123.4(2) . . ?
O2 C13 N4 128.6(2) . . ?
O2 C13 C12 119.1(2) . . ?
N4 C13 C12 112.3(2) . . ?
C19 C14 N4 117.9(2) . . ?
C19 C14 C15 117.4(2) . . ?
N4 C14 C15 124.5(3) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
N5 C17 C16 119.7(3) . . ?
N5 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C14 121.0(3) . . ?
N5 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
N6 C20 C25 121.2(2) . . ?
N6 C20 H20 119.4 . . ?
C25 C20 H20 119.4 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 119.2(2) . . ?
N6 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 N7 117.3(2) . . ?
C20 C25 C24 117.2(2) . . ?
N7 C25 C24 125.3(2) . . ?
O3 C26 N7 128.6(2) . . ?
O3 C26 C27 119.3(2) . . ?
N7 C26 C27 112.1(2) . . ?
N8 C27 C28 120.7(2) . . ?
N8 C27 C26 115.0(2) . . ?
C28 C27 C26 124.2(2) . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 118.4(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N8 C31 C30 120.8(2) . . ?
N8 C31 C32 113.9(2) . . ?
C30 C31 C32 125.3(2) . . ?
O4 C32 N9 128.7(2) . . ?
O4 C32 C31 119.3(2) . . ?
N9 C32 C31 112.0(2) . . ?
C38 C33 N9 123.9(2) . . ?
C38 C33 C34 117.2(2) . . ?
N9 C33 C34 118.8(2) . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N10 C36 C35 119.5(2) . . ?
N10 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 C33 120.9(2) . . ?
N10 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
N11 C40 C39 179.4(5) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N12 C42 C41 179.1(4) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N13 C44 C43 178.8(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 N1 C1 122.4(2) . . ?
C3 N1 C2 117.9(2) . . ?
C1 N1 C2 119.7(2) . . ?
C7 N2 C6 120.4(2) . . ?
C7 N2 Co1 114.75(15) . . ?
C6 N2 Co1 123.75(15) . . ?
C12 N3 C8 120.8(2) . . ?
C12 N3 Co1 118.77(16) . . ?
C8 N3 Co1 119.55(16) . . ?
C13 N4 C14 117.0(2) . . ?
C13 N4 Co1 114.14(16) . . ?
C14 N4 Co1 123.69(15) . . ?
C17 N5 C19 121.9(3) . . ?
C17 N5 C18 119.5(3) . . ?
C19 N5 C18 118.5(3) . . ?
C22 N6 C20 122.0(2) . . ?
C22 N6 C21 119.2(2) . . ?
C20 N6 C21 118.8(2) . . ?
C26 N7 C25 118.7(2) . . ?
C26 N7 Co1 113.95(16) . . ?
C25 N7 Co1 122.40(15) . . ?
C27 N8 C31 121.4(2) . . ?
C27 N8 Co1 117.53(15) . . ?
C31 N8 Co1 119.56(16) . . ?
C32 N9 C33 118.8(2) . . ?
C32 N9 Co1 117.56(16) . . ?
C33 N9 Co1 123.25(15) . . ?
C36 N10 C38 121.9(2) . . ?
C36 N10 C37 119.4(2) . . ?
C38 N10 C37 118.7(2) . . ?
F6 P1 F4 90.62(11) . . ?
F6 P1 F2 90.78(11) . . ?
F4 P1 F2 90.20(11) . . ?
F6 P1 F1 89.78(11) . . ?
F4 P1 F1 179.46(12) . . ?
F2 P1 F1 90.16(11) . . ?
F6 P1 F3 179.07(11) . . ?
F4 P1 F3 90.26(11) . . ?
F2 P1 F3 89.54(10) . . ?
F1 P1 F3 89.34(10) . . ?
F6 P1 F5 90.12(11) . . ?
F4 P1 F5 89.53(11) . . ?
F2 P1 F5 179.07(11) . . ?
F1 P1 F5 90.10(10) . . ?
F3 P1 F5 89.57(10) . . ?
F7 P2 F11 93.5(2) . . ?
F7 P2 F9 94.1(3) . . ?
F11 P2 F9 90.82(16) . . ?
F7 P2 F8 89.7(2) . . ?
F11 P2 F8 176.53(19) . . ?
F9 P2 F8 90.43(13) . . ?
F7 P2 F12 90.4(3) . . ?
F11 P2 F12 89.71(16) . . ?
F9 P2 F12 175.4(2) . . ?
F8 P2 F12 88.79(13) . . ?
F7 P2 F10 177.8(2) . . ?
F11 P2 F10 88.03(17) . . ?
F9 P2 F10 87.43(16) . . ?
F8 P2 F10 88.79(16) . . ?
F12 P2 F10 88.03(17) . . ?
N3 Co1 N8 166.40(8) . . ?
N3 Co1 N9 112.35(8) . . ?
N8 Co1 N9 75.88(8) . . ?
N3 Co1 N7 97.52(8) . . ?
N8 Co1 N7 76.05(8) . . ?
N9 Co1 N7 149.55(7) . . ?
N3 Co1 N4 75.85(8) . . ?
N8 Co1 N4 91.94(7) . . ?
N9 Co1 N4 103.21(8) . . ?
N7 Co1 N4 89.30(8) . . ?
N3 Co1 N2 75.92(8) . . ?
N8 Co1 N2 116.52(7) . . ?
N9 Co1 N2 84.22(8) . . ?
N7 Co1 N2 97.97(8) . . ?
N4 Co1 N2 151.53(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
N2 C6 C5 C4 -177.8(2) . . . . ?
C1 C6 C5 C4 2.4(4) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C5 C4 C3 N1 -0.4(4) . . . . ?
N2 C6 C1 N1 178.2(2) . . . . ?
C5 C6 C1 N1 -2.0(4) . . . . ?
O1 C7 C8 N3 164.5(2) . . . . ?
N2 C7 C8 N3 -16.9(3) . . . . ?
O1 C7 C8 C9 -17.0(4) . . . . ?
N2 C7 C8 C9 161.6(2) . . . . ?
N3 C8 C9 C10 1.6(4) . . . . ?
C7 C8 C9 C10 -176.8(2) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 N3 1.4(4) . . . . ?
C10 C11 C12 C13 -179.7(2) . . . . ?
N3 C12 C13 O2 176.5(2) . . . . ?
C11 C12 C13 O2 -2.4(4) . . . . ?
N3 C12 C13 N4 -4.7(3) . . . . ?
C11 C12 C13 N4 176.4(2) . . . . ?
C19 C14 C15 C16 1.3(4) . . . . ?
N4 C14 C15 C16 -173.3(2) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 N5 0.3(4) . . . . ?
N4 C14 C19 N5 174.4(2) . . . . ?
C15 C14 C19 N5 -0.6(4) . . . . ?
N6 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
N6 C20 C25 N7 173.8(2) . . . . ?
N6 C20 C25 C24 -1.5(4) . . . . ?
C23 C24 C25 C20 1.1(4) . . . . ?
C23 C24 C25 N7 -173.7(3) . . . . ?
O3 C26 C27 N8 178.1(2) . . . . ?
N7 C26 C27 N8 -3.7(3) . . . . ?
O3 C26 C27 C28 -0.7(4) . . . . ?
N7 C26 C27 C28 177.6(2) . . . . ?
N8 C27 C28 C29 3.3(3) . . . . ?
C26 C27 C28 C29 -178.1(2) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C29 C30 C31 N8 2.8(4) . . . . ?
C29 C30 C31 C32 -175.5(2) . . . . ?
N8 C31 C32 O4 170.4(2) . . . . ?
C30 C31 C32 O4 -11.2(4) . . . . ?
N8 C31 C32 N9 -11.2(3) . . . . ?
C30 C31 C32 N9 167.3(2) . . . . ?
C38 C33 C34 C35 3.1(4) . . . . ?
N9 C33 C34 C35 -178.8(2) . . . . ?
C33 C34 C35 C36 -2.3(4) . . . . ?
C34 C35 C36 N10 0.1(4) . . . . ?
N9 C33 C38 N10 -179.7(2) . . . . ?
C34 C33 C38 N10 -1.7(4) . . . . ?
C4 C3 N1 C1 0.7(4) . . . . ?
C4 C3 N1 C2 179.9(2) . . . . ?
C6 C1 N1 C3 0.5(4) . . . . ?
C6 C1 N1 C2 -178.6(2) . . . . ?
O1 C7 N2 C6 3.7(4) . . . . ?
C8 C7 N2 C6 -174.7(2) . . . . ?
O1 C7 N2 Co1 -164.9(2) . . . . ?
C8 C7 N2 Co1 16.7(3) . . . . ?
C5 C6 N2 C7 164.8(2) . . . . ?
C1 C6 N2 C7 -15.4(4) . . . . ?
C5 C6 N2 Co1 -27.6(3) . . . . ?
C1 C6 N2 Co1 152.2(2) . . . . ?
C11 C12 N3 C8 -0.7(4) . . . . ?
C13 C12 N3 C8 -179.7(2) . . . . ?
C11 C12 N3 Co1 168.23(18) . . . . ?
C13 C12 N3 Co1 -10.7(3) . . . . ?
C9 C8 N3 C12 -0.9(4) . . . . ?
C7 C8 N3 C12 177.7(2) . . . . ?
C9 C8 N3 Co1 -169.73(18) . . . . ?
C7 C8 N3 Co1 8.8(3) . . . . ?
O2 C13 N4 C14 -9.4(4) . . . . ?
C12 C13 N4 C14 172.0(2) . . . . ?
O2 C13 N4 Co1 -165.0(2) . . . . ?
C12 C13 N4 Co1 16.3(2) . . . . ?
C19 C14 N4 C13 136.9(2) . . . . ?
C15 C14 N4 C13 -48.4(3) . . . . ?
C19 C14 N4 Co1 -69.9(3) . . . . ?
C15 C14 N4 Co1 104.7(3) . . . . ?
C16 C17 N5 C19 0.5(4) . . . . ?
C16 C17 N5 C18 -179.8(3) . . . . ?
C14 C19 N5 C17 -0.3(4) . . . . ?
C14 C19 N5 C18 -180.0(2) . . . . ?
C23 C22 N6 C20 0.4(4) . . . . ?
C23 C22 N6 C21 178.7(3) . . . . ?
C25 C20 N6 C22 0.7(4) . . . . ?
C25 C20 N6 C21 -177.6(2) . . . . ?
O3 C26 N7 C25 -7.3(4) . . . . ?
C27 C26 N7 C25 174.69(19) . . . . ?
O3 C26 N7 Co1 -163.0(2) . . . . ?
C27 C26 N7 Co1 18.9(2) . . . . ?
C20 C25 N7 C26 147.4(2) . . . . ?
C24 C25 N7 C26 -37.8(3) . . . . ?
C20 C25 N7 Co1 -59.0(3) . . . . ?
C24 C25 N7 Co1 115.8(2) . . . . ?
C28 C27 N8 C31 -2.2(3) . . . . ?
C26 C27 N8 C31 179.1(2) . . . . ?
C28 C27 N8 Co1 163.98(18) . . . . ?
C26 C27 N8 Co1 -14.8(3) . . . . ?
C30 C31 N8 C27 -1.0(3) . . . . ?
C32 C31 N8 C27 177.5(2) . . . . ?
C30 C31 N8 Co1 -166.83(18) . . . . ?
C32 C31 N8 Co1 11.7(3) . . . . ?
O4 C32 N9 C33 -2.3(4) . . . . ?
C31 C32 N9 C33 179.5(2) . . . . ?
O4 C32 N9 Co1 -175.7(2) . . . . ?
C31 C32 N9 Co1 6.1(3) . . . . ?
C38 C33 N9 C32 -43.5(3) . . . . ?
C34 C33 N9 C32 138.5(2) . . . . ?
C38 C33 N9 Co1 129.5(2) . . . . ?
C34 C33 N9 Co1 -48.5(3) . . . . ?
C35 C36 N10 C38 1.4(4) . . . . ?
C35 C36 N10 C37 -177.7(3) . . . . ?
C33 C38 N10 C36 -0.5(4) . . . . ?
C33 C38 N10 C37 178.6(2) . . . . ?

####################################################################### 
# 
# 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_19ma017_pm293
_database_code_depnum_ccdc_archive 'CCDC 2015877'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Co N10 O4, 2(F6 P)'
_chemical_formula_sum            'C38 H34 Co F12 N10 O4 P2'
_chemical_formula_weight         1043.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.94056(17)
_cell_length_b                   21.9377(4)
_cell_length_c                   16.2425(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1440(13)
_cell_angle_gamma                90
_cell_volume                     4248.28(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28565
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      27.5570
_cell_measurement_theta_min      1.9290
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.89258
_exptl_absorpt_correction_T_min  0.89258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.163
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.194
_diffrn_reflns_theta_min         1.561
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00 103.00   1.00   25.00    --   27.42  57.00 -30.00  113
  2  ω    -10.00 103.00   1.00   25.00    --   27.42  57.00-180.00  113
  3  ω     35.00 122.00   1.00   25.00    --   27.42 178.00 -30.00   87
  4  ω    -54.00  83.00   1.00   25.00    --   27.42 -38.00  90.00  137
  5  ω    -20.00  32.00   1.00   25.00    --  -23.50 -99.00-150.00   52
  6  ω     35.00 122.00   1.00   25.00    --   27.42 178.00-180.00   87
  7  ω    -10.00 103.00   1.00   25.00    --   27.42  57.00-120.00  113
  8  ω    -20.00  82.00   1.00   25.00    --   27.42 -99.00 -60.00  102
  9  ω    -49.00  65.00   1.00   25.00    --   27.42 -57.00 -30.00  114
 10  ω    -10.00 103.00   1.00   25.00    --   27.42  57.00  90.00  113
 11  ω    -16.00 104.00   1.00   25.00    --   27.42  77.00  30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222114000
_diffrn_orient_matrix_UB_12      0.0077816000
_diffrn_orient_matrix_UB_13      0.0382125000
_diffrn_orient_matrix_UB_21      -0.0342123000
_diffrn_orient_matrix_UB_22      -0.0265042000
_diffrn_orient_matrix_UB_23      -0.0021626000
_diffrn_orient_matrix_UB_31      0.0432937000
_diffrn_orient_matrix_UB_32      -0.0168014000
_diffrn_orient_matrix_UB_33      0.0211814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8281
_reflns_number_total             9855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.102
_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)+(0.0549P)²+6.7788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F3A \\sim P1 \\sim F2 \\sim F2A \\sim F6A \\sim F3 \\sim F5A \\sim F5 \\sim F6
\\sim F1A \\sim F1 \\sim F4 \\sim F4A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
F9 \\sim P2 \\sim F10 \\sim F12 \\sim F8 \\sim F11 \\sim F7 \\sim F9A \\sim P2A
\\sim F12A \\sim F10A \\sim F8A \\sim F11A \\sim F7A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 F6, P1, F4, F1A, F3A, F5A, F2, F3, F6A, F2A, F5, F1, F4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, P2, F9, F8, F7, F11, F12, F11A, F8A, P2A, F12A, F10A, F7A, F9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8A)=Sof(P2A)=Sof(F10A)=Sof(F12A)=Sof(F11A)=Sof(F7A)=Sof(F9A)=1-FVAR(1)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F4A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=Sof(F1A)=Sof(F2A)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F1)=Sof(F2)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42385(3) 0.19263(2) 0.49955(2) 0.02940(11) Uani 1 1 d . . . . .
O1 O 0.44442(19) 0.16033(10) 0.37194(12) 0.0391(5) Uani 1 1 d . . . . .
O2 O 0.34885(18) 0.25647(10) 0.58433(12) 0.0378(5) Uani 1 1 d . . . . .
O3 O 0.76488(17) 0.20745(11) 0.57755(14) 0.0419(5) Uani 1 1 d . . . . .
O4 O 0.2830(2) 0.02664(11) 0.57165(15) 0.0471(6) Uani 1 1 d . . . . .
N1 N 0.4667(3) 0.14211(14) 0.11902(16) 0.0453(7) Uani 1 1 d . . . . .
N2 N 0.4181(2) 0.19303(12) 0.23497(15) 0.0377(6) Uani 1 1 d . . . . .
N3 N 0.35660(19) 0.26030(11) 0.42586(14) 0.0303(5) Uani 1 1 d . . . . .
N4 N 0.2739(2) 0.35521(13) 0.58729(16) 0.0388(6) Uani 1 1 d . . . . .
N5 N 0.2382(2) 0.41842(14) 0.69560(19) 0.0466(7) Uani 1 1 d . . . . .
N6 N 0.6235(3) 0.32755(14) 0.58576(19) 0.0475(7) Uani 1 1 d . . . . .
N7 N 0.5868(2) 0.23162(12) 0.52325(15) 0.0327(5) Uani 1 1 d . . . . .
N8 N 0.51323(19) 0.12432(11) 0.55594(13) 0.0289(5) Uani 1 1 d . . . . .
N9 N 0.3016(2) 0.12477(12) 0.51979(15) 0.0339(5) Uani 1 1 d . . . . .
N10 N 0.1183(2) 0.13740(13) 0.56573(16) 0.0392(6) Uani 1 1 d . . . . .
C1 C 0.4723(4) 0.0918(2) 0.0718(2) 0.0632(11) Uani 1 1 d . . . . .
H1 H 0.492244 0.095769 0.016189 0.076 Uiso 1 1 calc R . . . .
C2 C 0.4502(5) 0.0355(2) 0.1019(3) 0.0712(13) Uani 1 1 d . . . . .
H2 H 0.454520 0.000506 0.067853 0.085 Uiso 1 1 calc R . . . .
C3 C 0.4210(4) 0.0300(2) 0.1835(2) 0.0614(10) Uani 1 1 d . . . . .
H3 H 0.406239 -0.009011 0.206000 0.074 Uiso 1 1 calc R . . . .
C4 C 0.4139(3) 0.08099(16) 0.2307(2) 0.0484(8) Uani 1 1 d . . . . .
H4 H 0.394598 0.077135 0.286383 0.058 Uiso 1 1 calc R . . . .
C5 C 0.4344(3) 0.13911(16) 0.19888(18) 0.0396(7) Uani 1 1 d . . . . .
C6 C 0.4904(4) 0.20250(17) 0.0836(2) 0.0518(9) Uani 1 1 d . . . . .
H6A H 0.422400 0.227536 0.082386 0.078 Uiso 1 1 calc GR . . . .
H6B H 0.514762 0.197385 0.027349 0.078 Uiso 1 1 calc GR . . . .
H6C H 0.549929 0.222615 0.117537 0.078 Uiso 1 1 calc GR . . . .
C7 C 0.4130(2) 0.19792(14) 0.31635(17) 0.0331(6) Uani 1 1 d . . . . .
C8 C 0.3645(2) 0.25719(14) 0.34385(17) 0.0331(6) Uani 1 1 d . . . . .
C9 C 0.3293(3) 0.30458(16) 0.29273(19) 0.0419(7) Uani 1 1 d . . . . .
H9 H 0.335120 0.301794 0.234754 0.050 Uiso 1 1 calc R . . . .
C10 C 0.2855(3) 0.35622(18) 0.3279(2) 0.0511(9) Uani 1 1 d . . . . .
H10 H 0.260301 0.389360 0.294051 0.061 Uiso 1 1 calc R . . . .
C11 C 0.2786(3) 0.35928(16) 0.4128(2) 0.0457(8) Uani 1 1 d . . . . .
H11 H 0.249745 0.394571 0.438144 0.055 Uiso 1 1 calc R . . . .
C12 C 0.3148(2) 0.30973(14) 0.45973(18) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.3126(2) 0.30556(14) 0.55221(18) 0.0332(6) Uani 1 1 d . . . . .
C14 C 0.2605(3) 0.36009(15) 0.6690(2) 0.0394(7) Uani 1 1 d . . . . .
C15 C 0.2608(3) 0.31312(17) 0.7287(2) 0.0473(8) Uani 1 1 d . . . . .
H15 H 0.277158 0.272402 0.713460 0.057 Uiso 1 1 calc R . . . .
C16 C 0.2377(3) 0.3263(2) 0.8082(2) 0.0562(9) Uani 1 1 d . . . . .
H16 H 0.236902 0.294119 0.847313 0.067 Uiso 1 1 calc R . . . .
C17 C 0.2155(3) 0.3850(2) 0.8334(3) 0.0594(11) Uani 1 1 d . . . . .
H17 H 0.199021 0.393601 0.888816 0.071 Uiso 1 1 calc R . . . .
C18 C 0.2182(3) 0.4312(2) 0.7748(2) 0.0544(10) Uani 1 1 d . . . . .
H18 H 0.205874 0.472205 0.790693 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2449(4) 0.46905(18) 0.6363(3) 0.0640(11) Uani 1 1 d . . . . .
H19A H 0.321086 0.471321 0.616840 0.096 Uiso 1 1 calc GR . . . .
H19B H 0.226676 0.507455 0.663266 0.096 Uiso 1 1 calc GR . . . .
H19C H 0.191494 0.461984 0.589259 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.6398(4) 0.38885(19) 0.5807(3) 0.0688(12) Uani 1 1 d . . . . .
H20 H 0.651980 0.412256 0.629541 0.083 Uiso 1 1 calc R . . . .
C21 C 0.6387(5) 0.4162(2) 0.5071(4) 0.0847(16) Uani 1 1 d . . . . .
H21 H 0.648013 0.459107 0.504456 0.102 Uiso 1 1 calc R . . . .
C22 C 0.6245(4) 0.3833(2) 0.4352(3) 0.0705(12) Uani 1 1 d . . . . .
H22 H 0.624314 0.402945 0.383051 0.085 Uiso 1 1 calc R . . . .
C23 C 0.6105(3) 0.32171(17) 0.4407(2) 0.0502(9) Uani 1 1 d . . . . .
H23 H 0.601016 0.298277 0.391648 0.060 Uiso 1 1 calc R . . . .
C24 C 0.6100(3) 0.29244(15) 0.5170(2) 0.0373(7) Uani 1 1 d . . . . .
C25 C 0.6162(4) 0.29989(19) 0.6677(2) 0.0579(10) Uani 1 1 d . . . . .
H25A H 0.553227 0.271192 0.666634 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.604432 0.331878 0.708405 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.686063 0.278130 0.682587 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.6667(2) 0.19441(14) 0.55697(17) 0.0323(6) Uani 1 1 d . . . . .
C27 C 0.6243(2) 0.13058(14) 0.56999(17) 0.0313(6) Uani 1 1 d . . . . .
C28 C 0.6909(3) 0.08243(15) 0.59644(19) 0.0383(7) Uani 1 1 d . . . . .
H28 H 0.769682 0.087256 0.605491 0.046 Uiso 1 1 calc R . . . .
C29 C 0.6401(3) 0.02674(16) 0.6095(2) 0.0429(7) Uani 1 1 d . . . . .
H29 H 0.684414 -0.007502 0.626288 0.051 Uiso 1 1 calc R . . . .
C30 C 0.5246(3) 0.02097(15) 0.59814(19) 0.0401(7) Uani 1 1 d . . . . .
H30 H 0.488404 -0.016547 0.608852 0.048 Uiso 1 1 calc R . . . .
C31 C 0.4635(2) 0.07134(14) 0.57075(17) 0.0327(6) Uani 1 1 d . . . . .
C32 C 0.3382(3) 0.07172(15) 0.55440(18) 0.0359(6) Uani 1 1 d . . . . .
C33 C 0.1886(2) 0.13295(14) 0.50305(19) 0.0357(6) Uani 1 1 d . . . . .
C34 C 0.1448(3) 0.1419(2) 0.4232(2) 0.0514(9) Uani 1 1 d . . . . .
H34 H 0.193078 0.140312 0.378699 0.062 Uiso 1 1 calc R . . . .
C35 C 0.0326(3) 0.1532(2) 0.4076(2) 0.0666(12) Uani 1 1 d . . . . .
H35 H 0.003223 0.159349 0.352693 0.080 Uiso 1 1 calc R . . . .
C36 C -0.0374(3) 0.1554(2) 0.4730(3) 0.0603(11) Uani 1 1 d . . . . .
H36 H -0.115587 0.162281 0.463395 0.072 Uiso 1 1 calc R . . . .
C37 C 0.0070(3) 0.14770(18) 0.5503(2) 0.0492(8) Uani 1 1 d . . . . .
H37 H -0.040672 0.149513 0.595137 0.059 Uiso 1 1 calc R . . . .
C38 C 0.1638(3) 0.1354(2) 0.6515(2) 0.0538(9) Uani 1 1 d . . . . .
H38A H 0.184691 0.093401 0.666020 0.081 Uiso 1 1 calc GR . . . .
H38B H 0.106823 0.149818 0.688070 0.081 Uiso 1 1 calc GR . . . .
H38C H 0.230147 0.161615 0.657558 0.081 Uiso 1 1 calc GR . . . .
P1 P 0.04229(10) 0.00074(6) 0.25855(8) 0.0621(3) Uani 1 1 d . U . . .
F3 F -0.0058(9) 0.0157(4) 0.3444(5) 0.110(3) Uani 0.511(13) 1 d . U P A 1
F4 F 0.0837(11) -0.0617(6) 0.2876(7) 0.078(3) Uani 0.511(13) 1 d . U P A 1
F5 F -0.0800(7) -0.0300(4) 0.2314(8) 0.098(3) Uani 0.511(13) 1 d . U P A 1
F6 F 0.0775(13) -0.0120(4) 0.1672(6) 0.104(4) Uani 0.511(13) 1 d . U P A 1
F1 F -0.0107(8) 0.0659(6) 0.2206(10) 0.102(4) Uani 0.511(13) 1 d . U P A 1
F2 F 0.1526(7) 0.0374(5) 0.2765(6) 0.097(3) Uani 0.511(13) 1 d . U P A 1
P2 P -0.0753(4) 0.3548(3) 0.3227(4) 0.0504(9) Uani 0.622(8) 1 d . U P B -1
F7 F -0.0364(11) 0.3013(3) 0.3793(5) 0.126(3) Uani 0.622(8) 1 d . U P B -1
F8 F -0.1297(5) 0.3906(3) 0.3936(3) 0.098(2) Uani 0.622(8) 1 d . U P B -1
F9 F -0.1933(5) 0.3242(3) 0.3005(4) 0.094(2) Uani 0.622(8) 1 d . U P B -1
F10 F -0.1080(10) 0.4099(5) 0.2626(5) 0.086(2) Uani 0.622(8) 1 d . U P B -1
F11 F -0.0228(10) 0.3249(5) 0.2479(5) 0.137(3) Uani 0.622(8) 1 d . U P B -1
F12 F 0.0366(6) 0.3909(4) 0.3515(7) 0.115(3) Uani 0.622(8) 1 d . U P B -1
F8A F -0.1270(11) 0.3304(11) 0.3854(11) 0.176(7) Uani 0.378(8) 1 d . U P B -2
P2A P -0.0416(8) 0.3498(6) 0.3153(7) 0.0615(19) Uani 0.378(8) 1 d . U P B -2
F10A F -0.1276(19) 0.4062(9) 0.2896(13) 0.129(6) Uani 0.378(8) 1 d . U P B -2
F12A F 0.0170(16) 0.3887(10) 0.3787(8) 0.132(6) Uani 0.378(8) 1 d . U P B -2
F11A F 0.0464(10) 0.3696(7) 0.2567(6) 0.113(4) Uani 0.378(8) 1 d . U P B -2
F7A F 0.0275(13) 0.2972(7) 0.3457(13) 0.146(6) Uani 0.378(8) 1 d . U P B -2
F9A F -0.1037(18) 0.3102(7) 0.2510(13) 0.165(7) Uani 0.378(8) 1 d . U P B -2
F4A F 0.0627(16) -0.0728(7) 0.2756(11) 0.125(5) Uani 0.489(13) 1 d . U P A 2
F3A F -0.0774(7) -0.0079(5) 0.2817(7) 0.098(4) Uani 0.489(13) 1 d . U P A 2
F5A F 0.0212(9) -0.0114(6) 0.1660(7) 0.098(3) Uani 0.489(13) 1 d . U P A 2
F6A F 0.1757(6) 0.0056(6) 0.2413(7) 0.094(3) Uani 0.489(13) 1 d . U P A 2
F1A F 0.0267(14) 0.0683(6) 0.2487(7) 0.102(4) Uani 0.489(13) 1 d . U P A 2
F2A F 0.0789(11) 0.0091(4) 0.3565(4) 0.107(4) Uani 0.489(13) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.217(2) . ?
Co1 O2 2.190(2) . ?
Co1 N3 2.043(2) . ?
Co1 N7 2.141(2) . ?
Co1 N8 2.029(2) . ?
Co1 N9 2.123(2) . ?
O1 C7 1.264(4) . ?
O2 C13 1.263(4) . ?
O3 C26 1.234(4) . ?
O4 C32 1.229(4) . ?
N1 C1 1.348(5) . ?
N1 C5 1.375(4) . ?
N1 C6 1.478(5) . ?
N2 C5 1.339(4) . ?
N2 C7 1.331(4) . ?
N3 C8 1.342(4) . ?
N3 C12 1.326(4) . ?
N4 C13 1.324(4) . ?
N4 C14 1.350(4) . ?
N5 C14 1.381(4) . ?
N5 C18 1.351(5) . ?
N5 C19 1.476(5) . ?
N6 C20 1.362(5) . ?
N6 C24 1.359(4) . ?
N6 C25 1.469(5) . ?
N7 C24 1.368(4) . ?
N7 C26 1.349(4) . ?
N8 C27 1.341(4) . ?
N8 C31 1.333(4) . ?
N9 C32 1.355(4) . ?
N9 C33 1.373(4) . ?
N10 C33 1.358(4) . ?
N10 C37 1.358(4) . ?
N10 C38 1.467(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.359(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.502(4) . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 C13 1.507(4) . ?
C14 C15 1.414(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.336(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.508(4) . ?
C27 C28 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 C32 1.506(4) . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.346(5) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
P1 F3 1.572(7) . ?
P1 F4 1.522(11) . ?
P1 F5 1.647(7) . ?
P1 F6 1.590(10) . ?
P1 F1 1.668(11) . ?
P1 F2 1.557(7) . ?
P1 F4A 1.652(15) . ?
P1 F3A 1.509(7) . ?
P1 F5A 1.534(11) . ?
P1 F6A 1.636(8) . ?
P1 F1A 1.500(13) . ?
P1 F2A 1.637(7) . ?
P2 F7 1.547(9) . ?
P2 F8 1.563(7) . ?
P2 F9 1.584(7) . ?
P2 F10 1.589(11) . ?
P2 F11 1.544(7) . ?
P2 F12 1.600(9) . ?
F8A P2A 1.626(15) . ?
P2A F10A 1.646(19) . ?
P2A F12A 1.482(18) . ?
P2A F11A 1.520(13) . ?
P2A F7A 1.487(17) . ?
P2A F9A 1.521(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 149.60(8) . . ?
N3 Co1 O1 75.21(9) . . ?
N3 Co1 O2 75.08(9) . . ?
N3 Co1 N7 97.99(10) . . ?
N3 Co1 N9 110.40(10) . . ?
N7 Co1 O1 98.60(9) . . ?
N7 Co1 O2 91.74(9) . . ?
N8 Co1 O1 95.94(8) . . ?
N8 Co1 O2 114.31(8) . . ?
N8 Co1 N3 168.84(9) . . ?
N8 Co1 N7 76.33(10) . . ?
N8 Co1 N9 76.20(10) . . ?
N9 Co1 O1 91.90(9) . . ?
N9 Co1 O2 92.44(9) . . ?
N9 Co1 N7 151.42(10) . . ?
C7 O1 Co1 114.56(19) . . ?
C13 O2 Co1 115.37(18) . . ?
C1 N1 C5 121.6(3) . . ?
C1 N1 C6 119.7(3) . . ?
C5 N1 C6 118.7(3) . . ?
C7 N2 C5 121.4(3) . . ?
C8 N3 Co1 119.8(2) . . ?
C12 N3 Co1 119.74(19) . . ?
C12 N3 C8 120.1(3) . . ?
C13 N4 C14 123.5(3) . . ?
C14 N5 C19 118.4(3) . . ?
C18 N5 C14 122.5(3) . . ?
C18 N5 C19 119.0(3) . . ?
C20 N6 C25 118.6(3) . . ?
C24 N6 C20 121.4(3) . . ?
C24 N6 C25 120.0(3) . . ?
C24 N7 Co1 124.2(2) . . ?
C26 N7 Co1 116.6(2) . . ?
C26 N7 C24 118.6(3) . . ?
C27 N8 Co1 119.5(2) . . ?
C31 N8 Co1 119.80(19) . . ?
C31 N8 C27 120.3(3) . . ?
C32 N9 Co1 117.25(19) . . ?
C32 N9 C33 119.0(3) . . ?
C33 N9 Co1 123.7(2) . . ?
C33 N10 C38 119.8(3) . . ?
C37 N10 C33 120.8(3) . . ?
C37 N10 C38 119.2(3) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 117.0(3) . . ?
N2 C5 N1 115.2(3) . . ?
N2 C5 C4 127.5(3) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 N2 129.0(3) . . ?
O1 C7 C8 117.2(2) . . ?
N2 C7 C8 113.9(3) . . ?
N3 C8 C7 112.9(3) . . ?
N3 C8 C9 121.5(3) . . ?
C9 C8 C7 125.6(3) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 121.9(3) . . ?
N3 C12 C13 113.0(3) . . ?
C11 C12 C13 125.1(3) . . ?
O2 C13 N4 130.1(3) . . ?
O2 C13 C12 116.1(3) . . ?
N4 C13 C12 113.9(3) . . ?
N4 C14 N5 114.6(3) . . ?
N4 C14 C15 128.3(3) . . ?
N5 C14 C15 117.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.6(4) . . ?
C18 C17 H17 121.2 . . ?
N5 C18 C17 120.9(4) . . ?
N5 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20 119.9 . . ?
C21 C20 N6 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
N6 C24 N7 120.5(3) . . ?
N6 C24 C23 117.6(3) . . ?
N7 C24 C23 121.7(3) . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 N7 127.6(3) . . ?
O3 C26 C27 119.9(3) . . ?
N7 C26 C27 112.5(2) . . ?
N8 C27 C26 114.1(3) . . ?
N8 C27 C28 121.6(3) . . ?
C28 C27 C26 124.3(3) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.3(3) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
N8 C31 C30 121.5(3) . . ?
N8 C31 C32 114.3(3) . . ?
C30 C31 C32 124.2(3) . . ?
O4 C32 N9 128.4(3) . . ?
O4 C32 C31 119.7(3) . . ?
N9 C32 C31 111.9(3) . . ?
N9 C33 C34 121.4(3) . . ?
N10 C33 N9 120.1(3) . . ?
N10 C33 C34 118.3(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
N10 C37 H37 119.2 . . ?
C36 C37 N10 121.7(3) . . ?
C36 C37 H37 119.2 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F3 P1 F5 87.8(5) . . ?
F3 P1 F6 173.5(6) . . ?
F3 P1 F1 89.9(6) . . ?
F4 P1 F3 92.4(6) . . ?
F4 P1 F5 89.0(6) . . ?
F4 P1 F6 91.9(6) . . ?
F4 P1 F1 174.9(7) . . ?
F4 P1 F2 98.6(6) . . ?
F5 P1 F1 86.5(5) . . ?
F6 P1 F5 87.4(5) . . ?
F6 P1 F1 85.4(6) . . ?
F2 P1 F3 94.2(5) . . ?
F2 P1 F5 172.1(4) . . ?
F2 P1 F6 90.1(5) . . ?
F2 P1 F1 85.8(5) . . ?
F3A P1 F4A 88.2(7) . . ?
F3A P1 F5A 96.6(5) . . ?
F3A P1 F6A 174.2(5) . . ?
F3A P1 F2A 88.8(5) . . ?
F5A P1 F4A 90.6(8) . . ?
F5A P1 F6A 87.3(5) . . ?
F5A P1 F2A 173.1(5) . . ?
F6A P1 F4A 87.5(7) . . ?
F6A P1 F2A 87.0(5) . . ?
F1A P1 F4A 176.3(8) . . ?
F1A P1 F3A 92.1(6) . . ?
F1A P1 F5A 93.1(6) . . ?
F1A P1 F6A 91.9(6) . . ?
F1A P1 F2A 91.1(5) . . ?
F2A P1 F4A 85.2(7) . . ?
F7 P2 F8 93.8(5) . . ?
F7 P2 F9 92.7(6) . . ?
F7 P2 F10 176.6(7) . . ?
F7 P2 F12 89.0(6) . . ?
F8 P2 F9 88.9(4) . . ?
F8 P2 F10 88.5(5) . . ?
F8 P2 F12 84.9(5) . . ?
F9 P2 F10 89.8(6) . . ?
F9 P2 F12 173.7(6) . . ?
F10 P2 F12 88.7(6) . . ?
F11 P2 F7 91.3(6) . . ?
F11 P2 F8 174.7(6) . . ?
F11 P2 F9 92.0(6) . . ?
F11 P2 F10 86.3(6) . . ?
F11 P2 F12 94.1(7) . . ?
F8A P2A F10A 88.2(12) . . ?
F12A P2A F8A 87.4(11) . . ?
F12A P2A F10A 90.5(13) . . ?
F12A P2A F11A 87.4(10) . . ?
F12A P2A F7A 89.0(13) . . ?
F12A P2A F9A 179.0(14) . . ?
F11A P2A F8A 174.4(11) . . ?
F11A P2A F10A 94.0(11) . . ?
F11A P2A F9A 93.5(12) . . ?
F7A P2A F8A 85.5(11) . . ?
F7A P2A F10A 173.7(12) . . ?
F7A P2A F11A 92.3(8) . . ?
F7A P2A F9A 91.4(12) . . ?
F9A P2A F8A 91.7(13) . . ?
F9A P2A F10A 88.9(12) . . ?

_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_17ma017_pm111
_database_code_depnum_ccdc_archive 'CCDC 2015881'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_date             2017-02-10T01:18:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C19 H19 Cl2 Co N5 O3'
_chemical_formula_weight         495.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.4295(4)
_cell_length_b                   14.5425(3)
_cell_length_c                   7.9196(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.252(2)
_cell_angle_gamma                90
_cell_volume                     1975.32(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5648
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.632

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_size_max          0.2236
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.0427
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1012
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 -2 0.1007
5 -5 2 0.1007
-5 -3 0 0.0865
5 3 0 0.0865
-1 -5 2 0.1197
1 5 -2 0.1197
4 -4 -5 0.0214
-4 4 5 0.0214


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.988

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      123(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_ub_11      -0.0035675
_diffrn_orient_matrix_ub_12      -0.0403328
_diffrn_orient_matrix_ub_13      -0.0510712
_diffrn_orient_matrix_ub_21      0.020916
_diffrn_orient_matrix_ub_22      0.0216292
_diffrn_orient_matrix_ub_23      -0.0581729
_diffrn_orient_matrix_ub_31      0.0355008
_diffrn_orient_matrix_ub_32      -0.01671
_diffrn_orient_matrix_ub_33      0.0480487
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_number            10573
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         28.138
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.93
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.93
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.93
_reflns_Friedel_coverage         0
_reflns_number_total             2251
_reflns_number_gt                1985
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
;
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+2.4625P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2251
_refine_ls_number_parameters     143
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.35244(9) 0.73343(11) 0.4510(2) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.36820(9) 0.82625(11) 0.4883(2) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.408279 0.841795 0.581666 0.019 Uiso 1 1 calc R U . . .
C4 C 0.27062(9) 0.87640(12) 0.2631(2) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.242521 0.925297 0.200909 0.024 Uiso 1 1 calc R U . . .
C5 C 0.25301(10) 0.78706(12) 0.2191(2) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.212569 0.774051 0.124887 0.025 Uiso 1 1 calc R U . . .
C6 C 0.29320(9) 0.71496(12) 0.3098(2) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.280699 0.653222 0.276547 0.022 Uiso 1 1 calc R U . . .
C7 C 0.35041(10) 0.99030(11) 0.4394(2) 0.0231(4) Uani 1 1 d . . . . .
H7A H 0.376323 0.994069 0.559663 0.035 Uiso 1 1 calc R U . . .
H7B H 0.303442 1.028678 0.422111 0.035 Uiso 1 1 calc R U . . .
H7C H 0.385971 1.012111 0.365202 0.035 Uiso 1 1 calc R U . . .
C8 C 0.38111(9) 0.58000(11) 0.5422(2) 0.0148(3) Uani 1 1 d . . . . .
C9 C 0.44199(9) 0.52066(11) 0.6512(2) 0.0142(3) Uani 1 1 d . . . . .
C10 C 0.44016(10) 0.42554(11) 0.6482(2) 0.0174(3) Uani 1 1 d . . . . .
H10 H 0.398752 0.393697 0.577867 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5 0.37763(16) 0.75 0.0194(5) Uani 1 2 d S T P . .
H11 H 0.499999 0.312304 0.750003 0.023 Uiso 1 2 calc R U P . .
N1 N 0.39856(7) 0.67025(9) 0.55525(17) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.5 0.56603(12) 0.75 0.0133(4) Uani 1 2 d S T P . .
N3 N 0.32856(8) 0.89408(9) 0.39638(17) 0.0166(3) Uani 1 1 d . . . . .
O1 O 0.32361(7) 0.54091(8) 0.45617(15) 0.0206(3) Uani 1 1 d . . . . .
O1W O 0.5 0.92356(14) 1.25 0.0339(5) Uani 1 2 d DS T P . .
CL1 Cl 0.43604(2) 0.79470(3) 0.92385(5) 0.01869(11) Uani 1 1 d . . . . .
CO1 Co 0.5 0.70387(2) 0.75 0.01340(10) Uani 1 2 d S T P . .
H1W H 0.4828(16) 0.8828(13) 1.157(2) 0.069(9) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.391(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.406(2) . ?
C2 N3 1.342(2) . ?
C2 H2 0.95 . ?
C4 N3 1.349(2) . ?
C4 C5 1.366(2) . ?
C4 H4 0.95 . ?
C5 C6 1.388(2) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 N3 1.474(2) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 O1 1.2446(19) . ?
C8 N1 1.347(2) . ?
C8 C9 1.513(2) . ?
C9 N2 1.3374(17) . ?
C9 C10 1.384(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.95 . ?
C11 C10 1.387(2) 2_656 ?
C11 H11 0.95 . ?
N1 CO1 2.1848(12) . ?
N2 C9 1.3374(17) 2_656 ?
N2 CO1 2.0045(18) . ?
O1W H1W 0.9500(10) . ?
CL1 CO1 2.3302(4) . ?
CO1 N1 2.1847(13) 2_656 ?
CO1 CL1 2.3301(4) 2_656 ?

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
N1 C1 C2 116.20(14) . . ?
N1 C1 C6 127.63(15) . . ?
C2 C1 C6 116.16(14) . . ?
N3 C2 C1 122.17(14) . . ?
N3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N3 C4 C5 118.93(15) . . ?
N3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.12(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.91(15) . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N1 129.48(15) . . ?
O1 C8 C9 117.80(14) . . ?
N1 C8 C9 112.72(13) . . ?
N2 C9 C10 121.05(15) . . ?
N2 C9 C8 115.65(14) . . ?
C10 C9 C8 123.28(14) . . ?
C9 C10 C11 118.66(16) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C10 119.7(2) . 2_656 ?
C10 C11 H11 120.2 . . ?
C10 C11 H11 120.2 2_656 . ?
C8 N1 C1 119.96(13) . . ?
C8 N1 CO1 114.55(10) . . ?
C1 N1 CO1 125.49(10) . . ?
C9 N2 C9 120.88(19) . 2_656 ?
C9 N2 CO1 119.56(9) . . ?
C9 N2 CO1 119.56(9) 2_656 . ?
C2 N3 C4 121.70(14) . . ?
C2 N3 C7 119.04(14) . . ?
C4 N3 C7 119.24(14) . . ?
N2 CO1 N1 77.07(4) . 2_656 ?
N2 CO1 N1 77.07(4) . . ?
N1 CO1 N1 154.14(7) 2_656 . ?
N2 CO1 CL1 124.535(11) . 2_656 ?
N1 CO1 CL1 97.58(4) 2_656 2_656 ?
N1 CO1 CL1 97.00(4) . 2_656 ?
N2 CO1 CL1 124.535(11) . . ?
N1 CO1 CL1 97.00(4) 2_656 . ?
N1 CO1 CL1 97.58(4) . . ?
CL1 CO1 CL1 110.93(2) 2_656 . ?

####################################################################### 
# 
# 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_19ma035_PM305
_database_code_depnum_ccdc_archive 'CCDC 2015882'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 Cl2 Co N5 O2'
_chemical_formula_sum            'C19 H17 Cl2 Co N5 O2'
_chemical_formula_weight         477.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H17Cl2Co1N5O2
_chemical_oxdiff_usercomment     PM305
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9978(2)
_cell_length_b                   9.2730(2)
_cell_length_c                   14.4181(4)
_cell_angle_alpha                102.016(2)
_cell_angle_beta                 99.280(2)
_cell_angle_gamma                104.188(2)
_cell_volume                     988.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.0170
_cell_measurement_theta_min      2.3290
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.103
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00 103.00   1.00   27.50    --   27.42  57.00   0.00  113
  2  ω    -16.00 112.00   1.00   27.50    --   27.42  77.00 -90.00  128
  3  ω    -16.00 112.00   1.00   27.50    --   27.42  77.00  30.00  128
  4  ω    -10.00 103.00   1.00   27.50    --   27.42  57.00-180.00  113
  5  ω     35.00 122.00   1.00   27.50    --   27.42 178.00 -90.00   87
  6  ω     35.00 122.00   1.00   27.50    --   27.42 178.00-180.00   87
  7  ω   -108.00 -55.00   1.00   27.50    --  -23.50-153.00-144.00   53
  8  ω    -54.00  83.00   1.00   27.50    --   27.42 -38.00  30.00  137
  9  ω     35.00 122.00   1.00   27.50    --   27.42 178.00 -30.00   87
 10  ω    -16.00  63.00   1.00   27.50    --   27.42  77.00 120.00   79
 11  ω    -49.00  65.00   1.00   27.50    --   27.42 -57.00 -90.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0587525000
_diffrn_orient_matrix_UB_12      0.0269970000
_diffrn_orient_matrix_UB_13      -0.0287144000
_diffrn_orient_matrix_UB_21      -0.0685854000
_diffrn_orient_matrix_UB_22      -0.0347918000
_diffrn_orient_matrix_UB_23      -0.0425092000
_diffrn_orient_matrix_UB_31      -0.0255688000
_diffrn_orient_matrix_UB_32      0.0687950000
_diffrn_orient_matrix_UB_33      0.0056342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3596
_reflns_number_total             4480
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.033
_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)+(0.0303P)²+0.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B,H22C} of C22
 At 1.5 times of:
  {H29A,H29B,H29C} of C29
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C17(H17), C24(H24), C7(H7), C27(H27), C18(H18), C25(H25),
 C20(H20), C19(H19), C26(H26)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23093(4) 0.26103(3) 0.25612(2) 0.02743(9) Uani 1 1 d . . . . .
Cl2 Cl 0.15728(7) 0.03171(6) 0.14444(4) 0.03306(13) Uani 1 1 d . . . . .
Cl3 Cl 0.01686(7) 0.36517(6) 0.29423(4) 0.03629(14) Uani 1 1 d . . . . .
O14 O 0.29100(19) 0.17872(16) 0.38857(10) 0.0295(3) Uani 1 1 d . . . . .
O11 O 0.30632(19) 0.40747(16) 0.15737(10) 0.0306(3) Uani 1 1 d . . . . .
N4 N 0.4804(2) 0.39093(18) 0.32236(12) 0.0235(4) Uani 1 1 d . . . . .
N15 N 0.5195(2) 0.23556(19) 0.52674(12) 0.0261(4) Uani 1 1 d . . . . .
N21 N 0.5452(2) 0.12546(18) 0.65388(12) 0.0265(4) Uani 1 1 d . . . . .
N28 N 0.5482(2) 0.74617(19) 0.03403(12) 0.0280(4) Uani 1 1 d . . . . .
N12 N 0.5331(2) 0.61886(19) 0.15383(12) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.5558(3) 0.3753(2) 0.40819(14) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.4425(3) 0.6579(2) 0.07979(15) 0.0265(4) Uani 1 1 d . . . . .
C13 C 0.4409(3) 0.2514(2) 0.44223(15) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.5649(3) 0.4988(2) 0.28308(14) 0.0240(4) Uani 1 1 d . . . . .
C16 C 0.4365(3) 0.1364(2) 0.57284(14) 0.0260(4) Uani 1 1 d . . . . .
C10 C 0.4547(3) 0.5056(2) 0.18971(15) 0.0254(4) Uani 1 1 d . . . . .
C6 C 0.7332(3) 0.5930(2) 0.32832(15) 0.0281(4) Uani 1 1 d . . . . .
H6 H 0.7926 0.6651 0.2998 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7227(3) 0.4689(2) 0.45831(15) 0.0276(4) Uani 1 1 d . . . . .
H8 H 0.7739 0.4586 0.5184 0.033 Uiso 1 1 calc R . . . .
C17 C 0.2582(3) 0.0488(2) 0.55235(16) 0.0312(5) Uani 1 1 d . . . . .
H17 H 0.1803 0.0525 0.4981 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2589(3) 0.6298(2) 0.04950(16) 0.0335(5) Uani 1 1 d . . . . .
H24 H 0.1833 0.5706 0.0790 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8116(3) 0.5776(2) 0.41733(16) 0.0309(5) Uani 1 1 d . . . . .
H7 H 0.9244 0.6407 0.4495 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4787(3) 0.8016(2) -0.03846(16) 0.0351(5) Uani 1 1 d . . . . .
H27 H 0.5544 0.8596 -0.0685 0.042 Uiso 1 1 calc R . . . .
C18 C 0.1967(3) -0.0419(2) 0.61047(16) 0.0339(5) Uani 1 1 d . . . . .
H18 H 0.0780 -0.0982 0.5961 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7414(3) 0.7852(3) 0.06540(17) 0.0356(5) Uani 1 1 d . . . . .
H29A H 0.7785 0.8463 0.1316 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.7960 0.8426 0.0245 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.7760 0.6924 0.0606 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.1894(3) 0.6878(3) -0.02249(18) 0.0399(6) Uani 1 1 d . . . . .
H25 H 0.0676 0.6694 -0.0410 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4843(3) 0.0349(2) 0.71102(16) 0.0329(5) Uani 1 1 d . . . . .
H20 H 0.5623 0.0306 0.7650 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7339(3) 0.2144(3) 0.67990(16) 0.0345(5) Uani 1 1 d . . . . .
H22A H 0.7862 0.1912 0.6253 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.7939 0.1873 0.7340 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.7444 0.3225 0.6974 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.3127(3) -0.0495(2) 0.69123(16) 0.0346(5) Uani 1 1 d . . . . .
H19 H 0.2729 -0.1114 0.7309 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3020(3) 0.7745(3) -0.06797(17) 0.0394(6) Uani 1 1 d . . . . .
H26 H 0.2563 0.8131 -0.1178 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2619(6) . ?
Co1 Cl3 2.2491(6) . ?
Co1 O14 2.2250(14) . ?
Co1 O11 2.2171(14) . ?
Co1 N4 2.0181(16) . ?
O14 C13 1.256(2) . ?
O11 C10 1.253(2) . ?
N4 C9 1.339(2) . ?
N4 C5 1.343(2) . ?
N15 C13 1.332(2) . ?
N15 C16 1.351(3) . ?
N21 C16 1.377(2) . ?
N21 C20 1.356(3) . ?
N21 C22 1.476(3) . ?
N28 C23 1.373(2) . ?
N28 C27 1.357(3) . ?
N28 C29 1.468(3) . ?
N12 C23 1.355(3) . ?
N12 C10 1.331(3) . ?
C9 C13 1.506(3) . ?
C9 C8 1.385(3) . ?
C23 C24 1.405(3) . ?
C5 C10 1.508(3) . ?
C5 C6 1.380(3) . ?
C16 C17 1.406(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(3) . ?
C7 H7 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.353(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.354(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?

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
Cl3 Co1 Cl2 119.54(2) . . ?
O14 Co1 Cl2 97.98(4) . . ?
O14 Co1 Cl3 98.69(4) . . ?
O11 Co1 Cl2 96.80(4) . . ?
O11 Co1 Cl3 94.51(4) . . ?
O11 Co1 O14 151.97(5) . . ?
N4 Co1 Cl2 125.11(5) . . ?
N4 Co1 Cl3 115.28(5) . . ?
N4 Co1 O14 76.10(6) . . ?
N4 Co1 O11 75.91(6) . . ?
C13 O14 Co1 113.40(13) . . ?
C10 O11 Co1 113.85(12) . . ?
C9 N4 Co1 119.49(13) . . ?
C9 N4 C5 120.66(18) . . ?
C5 N4 Co1 119.72(13) . . ?
C13 N15 C16 122.29(18) . . ?
C16 N21 C22 119.43(17) . . ?
C20 N21 C16 122.02(18) . . ?
C20 N21 C22 118.54(17) . . ?
C23 N28 C29 119.54(17) . . ?
C27 N28 C23 121.69(18) . . ?
C27 N28 C29 118.75(18) . . ?
C10 N12 C23 121.00(18) . . ?
N4 C9 C13 113.48(17) . . ?
N4 C9 C8 120.96(18) . . ?
C8 C9 C13 125.55(18) . . ?
N28 C23 C24 116.98(18) . . ?
N12 C23 N28 114.09(18) . . ?
N12 C23 C24 128.74(19) . . ?
O14 C13 N15 130.02(19) . . ?
O14 C13 C9 117.42(17) . . ?
N15 C13 C9 112.56(17) . . ?
N4 C5 C10 112.97(17) . . ?
N4 C5 C6 121.11(19) . . ?
C6 C5 C10 125.90(18) . . ?
N15 C16 N21 113.50(18) . . ?
N15 C16 C17 130.01(19) . . ?
N21 C16 C17 116.46(18) . . ?
O11 C10 N12 129.52(19) . . ?
O11 C10 C5 117.24(17) . . ?
N12 C10 C5 113.24(18) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.46(19) . . ?
C7 C6 H6 120.8 . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.64(19) . . ?
C7 C8 H8 120.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.14(19) . . ?
C8 C7 H7 119.9 . . ?
N28 C27 H27 119.3 . . ?
C26 C27 N28 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
N28 C29 H29A 109.5 . . ?
N28 C29 H29B 109.5 . . ?
N28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
N21 C20 H20 119.3 . . ?
C19 C20 N21 121.5(2) . . ?
C19 C20 H20 119.3 . . ?
N21 C22 H22A 109.5 . . ?
N21 C22 H22B 109.5 . . ?
N21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.5 . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?

_olex2_date_sample_data_collection 2019-03-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_19MA104_PM313
_database_code_depnum_ccdc_archive 'CCDC 2015880'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 Cl2 Co N5 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C23 H29 Cl2 Co N5 O4 S2'
_chemical_formula_weight         633.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H17Cl2Co1N5O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.84210(10)
_cell_length_b                   13.98040(10)
_cell_length_c                   19.00770(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.0990(10)
_cell_angle_gamma                90
_cell_volume                     5516.56(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14764
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.7580
_cell_measurement_theta_min      3.8100
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    8.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    dark
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.142
_diffrn_reflns_theta_min         3.812
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  -5.00   0.50    0.75    --  -18.75 119.00  41.00  116
  2  ω     26.00  94.00   0.50    0.75    --   47.95  77.00 150.00  136
  3  ω     96.00 174.00   0.50    2.50    --  107.11 119.00  41.00  156
  4  ω     91.00 174.00   0.50    2.50    --  107.11  61.00 120.00  166
  5  ω     95.00 174.00   0.50    2.50    --  107.11  45.00-120.00  158
  6  ω     92.00 174.00   0.50    2.50    --  107.11 125.00-150.00  164
  7  ω     85.00 174.00   0.50    2.50    --  107.11  77.00-180.00  178
  8  ω     28.00  93.00   0.50    0.75    --   47.95-119.00 -43.00  130
  9  ω     35.00 113.00   0.50    2.50    --  107.11-119.00 -43.00  156
 10  ω     35.00 102.00   0.50    2.50    --  107.11 -77.00   0.00  134
 11  ω     35.00  68.00   0.50    2.50    --  107.11 -61.00  60.00   66
 12  ω     35.00 109.00   0.50    2.50    --  107.11 -94.00   0.00  148
 13  ω     35.00  68.00   0.50    2.50    --  107.11 -61.00-150.00   66
 14  ω     35.00  68.00   0.50    2.50    --  107.11 -61.00-120.00   66
 15  ω     35.00  68.00   0.50    2.50    --  107.11 -61.00 -60.00   66
 16  ω    -26.00  23.00   0.50    0.75    --   47.95 -19.00 120.00   98
 17  ω    -26.00  23.00   0.50    0.75    --   47.95 -19.00  30.00   98
 18  ω    -26.00  23.00   0.50    0.75    --   47.95 -19.00 -90.00   98
 19  ω    -26.00  23.00   0.50    0.75    --   47.95 -19.00-120.00   98
 20  ω     26.00 120.00   0.50    0.75    --   47.95  77.00-120.00  188
 21  ω     26.00 120.00   0.50    0.75    --   47.95  77.00   0.00  188
 22  ω     35.00  68.00   0.50    2.50    --  107.11 -61.00 150.00   66
 23  ω    -86.00 -26.00   0.50    0.75    --  -18.75 157.00-163.00  120
 24  ω    -90.00   5.00   0.50    0.75    --  -18.75 -77.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002586000
_diffrn_orient_matrix_UB_12      0.1092757000
_diffrn_orient_matrix_UB_13      0.0105189000
_diffrn_orient_matrix_UB_21      -0.0737303000
_diffrn_orient_matrix_UB_22      -0.0012546000
_diffrn_orient_matrix_UB_23      0.0020013000
_diffrn_orient_matrix_UB_31      0.0084637000
_diffrn_orient_matrix_UB_32      -0.0142128000
_diffrn_orient_matrix_UB_33      0.0806525000
_diffrn_oxdiff_digest_frames     
;
011c851e1d1ec45d472d3f3824a806a905021868970
;
_diffrn_oxdiff_digest_hkl        
;
01c447ac8fb2c419465dcc4695b6df0bbd54c4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5254
_reflns_number_total             5678
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.043
_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)+(0.0378P)²+7.0215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C6(H6), C23(H23), C13(H13), C19(H19), C20(H20), C4(H4),
 C22(H22), C15(H15), C5(H5)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41264(2) 0.29422(2) 0.43117(2) 0.01930(9) Uani 1 1 d . . . . .
Cl2 Cl 0.32874(2) 0.19869(4) 0.45850(2) 0.02519(11) Uani 1 1 d . . . . .
Cl1 Cl 0.50086(2) 0.21487(4) 0.39347(3) 0.02749(12) Uani 1 1 d . . . . .
S1 S 0.35438(3) -0.07714(4) 0.38856(3) 0.03315(13) Uani 1 1 d . . . . .
S2 S 0.69306(3) 0.32786(4) 0.30153(3) 0.03822(14) Uani 1 1 d . . . . .
O2 O 0.47177(9) 0.43740(11) 0.62388(8) 0.0361(4) Uani 1 1 d . . . . .
N8 N 0.40546(8) 0.43642(11) 0.44749(8) 0.0192(3) Uani 1 1 d . . . . .
N10 N 0.45040(7) 0.31143(12) 0.54378(8) 0.0185(3) Uani 1 1 d . . . . .
N21 N 0.31571(8) 0.17120(13) 0.15636(8) 0.0229(3) Uani 1 1 d . . . . .
N14 N 0.49375(8) 0.08167(13) 0.68010(8) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.36878(8) 0.34799(12) 0.32817(8) 0.0212(3) Uani 1 1 d . . . . .
O1 O 0.33156(10) 0.49385(12) 0.27928(9) 0.0485(5) Uani 1 1 d . . . . .
O3 O 0.34587(10) -0.18141(13) 0.37473(10) 0.0463(4) Uani 1 1 d . . . . .
O4 O 0.64656(10) 0.40965(13) 0.29752(11) 0.0511(5) Uani 1 1 d . . . . .
C11 C 0.46749(8) 0.23955(14) 0.59103(9) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.45190(9) 0.40389(14) 0.56612(10) 0.0213(4) Uani 1 1 d . . . . .
C18 C 0.35060(9) 0.29356(14) 0.26951(10) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.42557(9) 0.47365(14) 0.51042(10) 0.0201(4) Uani 1 1 d . . . . .
C12 C 0.46595(10) 0.14452(15) 0.56575(10) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.4561 0.1333 0.5178 0.028 Uiso 1 1 calc R . . . .
C3 C 0.38067(9) 0.49309(14) 0.39493(10) 0.0216(4) Uani 1 1 d . . . . .
C16 C 0.48584(10) 0.24963(16) 0.66436(10) 0.0248(4) Uani 1 1 d . . . . .
H16 H 0.4900 0.3104 0.6841 0.030 Uiso 1 1 calc R . . . .
C6 C 0.42141(10) 0.57078(15) 0.52348(11) 0.0252(4) Uani 1 1 d . . . . .
H6 H 0.4349 0.5957 0.5677 0.030 Uiso 1 1 calc R . . . .
C23 C 0.33049(10) 0.32838(16) 0.20108(10) 0.0245(4) Uani 1 1 d . . . . .
H23 H 0.3286 0.3940 0.1930 0.029 Uiso 1 1 calc R . . . .
C13 C 0.47864(10) 0.06870(15) 0.61004(10) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.4769 0.0070 0.5917 0.030 Uiso 1 1 calc R . . . .
C19 C 0.35332(11) 0.19329(15) 0.27636(10) 0.0266(4) Uani 1 1 d . . . . .
H19 H 0.3673 0.1666 0.3199 0.032 Uiso 1 1 calc R . . . .
C2 C 0.35809(10) 0.44406(15) 0.32677(10) 0.0257(4) Uani 1 1 d . . . . .
C20 C 0.33597(10) 0.13453(15) 0.22069(10) 0.0263(4) Uani 1 1 d . . . . .
H20 H 0.3380 0.0686 0.2268 0.032 Uiso 1 1 calc R . . . .
C4 C 0.37551(10) 0.59094(15) 0.40415(11) 0.0270(4) Uani 1 1 d . . . . .
H4 H 0.3582 0.6297 0.3675 0.032 Uiso 1 1 calc R . . . .
C22 C 0.31392(10) 0.26652(16) 0.14695(11) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.3010 0.2909 0.1024 0.032 Uiso 1 1 calc R . . . .
C24 C 0.29416(11) 0.10720(17) 0.09723(11) 0.0299(5) Uani 1 1 d . . . . .
H24A H 0.3137 0.0455 0.1049 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.3066 0.1336 0.0539 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.2481 0.1008 0.0944 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.49744(10) 0.17113(16) 0.70618(10) 0.0268(4) Uani 1 1 d . . . . .
H15 H 0.5083 0.1798 0.7543 0.032 Uiso 1 1 calc R . . . .
C5 C 0.39674(10) 0.63011(15) 0.46940(11) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.3944 0.6958 0.4766 0.034 Uiso 1 1 calc R . . . .
C17 C 0.50546(12) -0.00083(17) 0.72768(11) 0.0346(5) Uani 1 1 d . . . . .
H17A H 0.4666 -0.0162 0.7489 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.5388 0.0148 0.7640 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.5186 -0.0548 0.7012 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.27770(12) -0.02295(17) 0.36752(13) 0.0365(5) Uani 1 1 d . . . . .
H26A H 0.2666 -0.0263 0.3175 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.2794 0.0428 0.3821 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.2458 -0.0561 0.3916 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.64660(13) 0.22270(17) 0.28297(14) 0.0394(6) Uani 1 1 d . . . . .
H28A H 0.6142 0.2178 0.3156 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.6742 0.1677 0.2876 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.6263 0.2259 0.2357 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.35792(14) -0.0645(2) 0.48229(14) 0.0465(6) Uani 1 1 d . . . . .
H25A H 0.3214 -0.0955 0.4996 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.3575 0.0022 0.4943 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.3968 -0.0933 0.5034 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.71314(16) 0.3058(2) 0.39361(16) 0.0564(8) Uani 1 1 d . . . . .
H27A H 0.7324 0.3620 0.4154 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.7430 0.2535 0.3992 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.6748 0.2900 0.4156 0.085 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2963(6) . ?
Co1 Cl1 2.3150(6) . ?
Co1 N8 2.0196(16) . ?
Co1 N10 2.2269(15) . ?
Co1 N1 2.2171(15) . ?
S1 O3 1.4890(18) . ?
S1 C26 1.782(2) . ?
S1 C25 1.785(3) . ?
S2 O4 1.4964(18) . ?
S2 C28 1.778(3) . ?
S2 C27 1.790(3) . ?
O2 C9 1.231(2) . ?
N8 C7 1.337(2) . ?
N8 C3 1.342(2) . ?
N10 C11 1.374(2) . ?
N10 C9 1.360(2) . ?
N21 C20 1.358(3) . ?
N21 C22 1.345(3) . ?
N21 C24 1.475(2) . ?
N14 C13 1.353(3) . ?
N14 C15 1.345(3) . ?
N14 C17 1.472(3) . ?
N1 C18 1.375(2) . ?
N1 C2 1.361(3) . ?
O1 C2 1.232(2) . ?
C11 C12 1.412(3) . ?
C11 C16 1.419(3) . ?
C9 C7 1.507(3) . ?
C18 C23 1.417(3) . ?
C18 C19 1.409(3) . ?
C7 C6 1.384(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(3) . ?
C3 C2 1.504(3) . ?
C3 C4 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.365(3) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.363(3) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 115.66(2) . . ?
N8 Co1 Cl2 118.00(5) . . ?
N8 Co1 Cl1 126.23(5) . . ?
N8 Co1 N10 76.75(6) . . ?
N8 Co1 N1 76.80(6) . . ?
N10 Co1 Cl2 93.24(4) . . ?
N10 Co1 Cl1 97.28(4) . . ?
N1 Co1 Cl2 97.73(5) . . ?
N1 Co1 Cl1 99.53(5) . . ?
N1 Co1 N10 153.49(6) . . ?
O3 S1 C26 106.63(11) . . ?
O3 S1 C25 105.48(12) . . ?
C26 S1 C25 97.96(12) . . ?
O4 S2 C28 106.44(12) . . ?
O4 S2 C27 106.00(13) . . ?
C28 S2 C27 97.30(14) . . ?
C7 N8 Co1 119.93(13) . . ?
C7 N8 C3 120.36(17) . . ?
C3 N8 Co1 119.71(13) . . ?
C11 N10 Co1 126.76(12) . . ?
C9 N10 Co1 113.52(12) . . ?
C9 N10 C11 119.58(15) . . ?
C20 N21 C24 120.42(18) . . ?
C22 N21 C20 119.77(17) . . ?
C22 N21 C24 119.80(17) . . ?
C13 N14 C17 120.72(18) . . ?
C15 N14 C13 119.21(17) . . ?
C15 N14 C17 120.07(17) . . ?
C18 N1 Co1 126.21(13) . . ?
C2 N1 Co1 113.93(12) . . ?
C2 N1 C18 119.83(16) . . ?
N10 C11 C12 117.97(16) . . ?
N10 C11 C16 126.96(18) . . ?
C12 C11 C16 115.06(17) . . ?
O2 C9 N10 129.55(18) . . ?
O2 C9 C7 116.93(18) . . ?
N10 C9 C7 113.51(16) . . ?
N1 C18 C23 126.30(18) . . ?
N1 C18 C19 118.03(17) . . ?
C19 C18 C23 115.65(18) . . ?
N8 C7 C9 116.24(17) . . ?
N8 C7 C6 121.50(18) . . ?
C6 C7 C9 122.25(17) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.56(18) . . ?
C13 C12 H12 119.2 . . ?
N8 C3 C2 116.27(17) . . ?
N8 C3 C4 121.21(18) . . ?
C4 C3 C2 122.51(18) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.72(19) . . ?
C15 C16 H16 119.6 . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.66(18) . . ?
C5 C6 H6 120.7 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.58(19) . . ?
C22 C23 H23 119.7 . . ?
N14 C13 C12 121.23(19) . . ?
N14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.50(19) . . ?
C20 C19 H19 119.3 . . ?
N1 C2 C3 113.25(16) . . ?
O1 C2 N1 129.35(19) . . ?
O1 C2 C3 117.36(18) . . ?
N21 C20 C19 120.8(2) . . ?
N21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.65(19) . . ?
C5 C4 H4 120.7 . . ?
N21 C22 C23 121.71(18) . . ?
N21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
N21 C24 H24A 109.5 . . ?
N21 C24 H24B 109.5 . . ?
N21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 C15 C16 122.14(18) . . ?
N14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C6 C5 C4 119.60(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N14 C17 H17A 109.5 . . ?
N14 C17 H17B 109.5 . . ?
N14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N8 C7 C9 -0.9(2) . . . . ?
Co1 N8 C7 C6 179.97(14) . . . . ?
Co1 N8 C3 C2 1.5(2) . . . . ?
Co1 N8 C3 C4 -179.50(15) . . . . ?
Co1 N10 C11 C12 5.1(2) . . . . ?
Co1 N10 C11 C16 -173.64(15) . . . . ?
Co1 N10 C9 O2 -177.39(19) . . . . ?
Co1 N10 C9 C7 2.0(2) . . . . ?
Co1 N1 C18 C23 -171.14(15) . . . . ?
Co1 N1 C18 C19 7.2(3) . . . . ?
Co1 N1 C2 O1 -175.7(2) . . . . ?
Co1 N1 C2 C3 2.1(2) . . . . ?
O2 C9 C7 N8 178.59(18) . . . . ?
O2 C9 C7 C6 -2.3(3) . . . . ?
N8 C7 C6 C5 -1.0(3) . . . . ?
N8 C3 C2 N1 -2.4(3) . . . . ?
N8 C3 C2 O1 175.6(2) . . . . ?
N8 C3 C4 C5 0.1(3) . . . . ?
N10 C11 C12 C13 -176.17(18) . . . . ?
N10 C11 C16 C15 175.50(19) . . . . ?
N10 C9 C7 N8 -0.9(2) . . . . ?
N10 C9 C7 C6 178.28(18) . . . . ?
N1 C18 C23 C22 179.7(2) . . . . ?
N1 C18 C19 C20 179.9(2) . . . . ?
C11 N10 C9 O2 6.5(3) . . . . ?
C11 N10 C9 C7 -174.13(16) . . . . ?
C11 C12 C13 N14 -0.5(3) . . . . ?
C11 C16 C15 N14 1.7(3) . . . . ?
C9 N10 C11 C12 -179.38(18) . . . . ?
C9 N10 C11 C16 1.9(3) . . . . ?
C9 C7 C6 C5 179.87(18) . . . . ?
C18 N1 C2 O1 2.2(4) . . . . ?
C18 N1 C2 C3 179.97(17) . . . . ?
C18 C23 C22 N21 0.3(3) . . . . ?
C18 C19 C20 N21 0.3(3) . . . . ?
C7 N8 C3 C2 -178.66(17) . . . . ?
C7 N8 C3 C4 0.3(3) . . . . ?
C7 C6 C5 C4 1.4(3) . . . . ?
C12 C11 C16 C15 -3.3(3) . . . . ?
C3 N8 C7 C9 179.32(17) . . . . ?
C3 N8 C7 C6 0.2(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C16 C11 C12 C13 2.7(3) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C13 N14 C15 C16 0.6(3) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C2 N1 C18 C23 11.2(3) . . . . ?
C2 N1 C18 C19 -170.44(19) . . . . ?
C2 C3 C4 C5 179.0(2) . . . . ?
C20 N21 C22 C23 -1.7(3) . . . . ?
C4 C3 C2 N1 178.67(19) . . . . ?
C4 C3 C2 O1 -3.3(3) . . . . ?
C22 N21 C20 C19 1.4(3) . . . . ?
C24 N21 C20 C19 -177.15(19) . . . . ?
C24 N21 C22 C23 176.83(19) . . . . ?
C15 N14 C13 C12 -1.2(3) . . . . ?
C17 N14 C13 C12 178.2(2) . . . . ?
C17 N14 C15 C16 -178.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.151
_oxdiff_exptl_absorpt_empirical_full_min 0.608
####################################################################### 
# 
# 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_17ma009_pm98
_database_code_depnum_ccdc_archive 'CCDC 2015878'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_date             2017-02-01T06:09:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C44 H43 F12 N13 Ni O4 P2'
_chemical_formula_moiety         'C38 H34 N10 Ni O4, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_weight         1166.56

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5126(3)
_cell_length_b                   13.9713(4)
_cell_length_c                   15.2848(4)
_cell_angle_alpha                67.053(2)
_cell_angle_beta                 82.782(2)
_cell_angle_gamma                82.793(2)
_cell_volume                     2432.53(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14469
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      26.63

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0307
0 1 0 0.0377
1 0 0 0.0229
-1 0 0 0.0229
0 -1 -1 0.0666
-5 17 13 0.0724
1 1 1 0.08


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.976

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      123(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0566487
_diffrn_orient_matrix_ub_12      0.0130414
_diffrn_orient_matrix_ub_13      0.0002436
_diffrn_orient_matrix_ub_21      -0.0087879
_diffrn_orient_matrix_ub_22      -0.0537626
_diffrn_orient_matrix_ub_23      0.0193047
_diffrn_orient_matrix_ub_31      -0.0012863
_diffrn_orient_matrix_ub_32      -0.0006163
_diffrn_orient_matrix_ub_33      0.0467419
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_number            48509
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.588
_diffrn_reflns_theta_max         28.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.921
_reflns_Friedel_coverage         0
_reflns_number_total             11031
_reflns_number_gt                8441
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+2.9726P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11031
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.783
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.5129(2) 0.9315(2) 0.18108(18) 0.0186(5) Uani 1 1 d . . . . .
H1 H 0.496174 0.9681 0.116851 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5413(3) 1.0993(2) 0.1865(2) 0.0264(6) Uani 1 1 d . . . . .
H2A H 0.531616 1.122857 0.118453 0.04 Uiso 1 1 calc R U . . .
H2B H 0.610616 1.119481 0.194406 0.04 Uiso 1 1 calc R U . . .
H2C H 0.482395 1.131534 0.21717 0.04 Uiso 1 1 calc R U . . .
C3 C 0.5651(2) 0.9369(2) 0.32239(19) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.582687 0.976712 0.355915 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5648(2) 0.8303(2) 0.36646(19) 0.0213(6) Uani 1 1 d . . . . .
H4 H 0.583056 0.795899 0.430466 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5379(2) 0.7738(2) 0.31740(18) 0.0181(5) Uani 1 1 d . . . . .
H5 H 0.538766 0.70007 0.347814 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5090(2) 0.8230(2) 0.22317(17) 0.0151(5) Uani 1 1 d . . . . .
C7 C 0.4295(2) 0.8028(2) 0.09895(18) 0.0181(5) Uani 1 1 d . . . . .
C8 C 0.3947(2) 0.7217(2) 0.06856(18) 0.0171(5) Uani 1 1 d . . . . .
C9 C 0.3164(2) 0.7422(2) 0.00536(18) 0.0192(5) Uani 1 1 d . . . . .
H9 H 0.283668 0.810837 -0.024323 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2872(2) 0.6600(2) -0.01344(19) 0.0228(6) Uani 1 1 d . . . . .
H10 H 0.233477 0.671903 -0.056129 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3364(2) 0.5607(2) 0.03012(19) 0.0206(6) Uani 1 1 d . . . . .
H11 H 0.316184 0.503653 0.018509 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4154(2) 0.5460(2) 0.09082(17) 0.0166(5) Uani 1 1 d . . . . .
C13 C 0.4751(2) 0.4419(2) 0.14248(18) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.6049(2) 0.3568(2) 0.25129(19) 0.0207(6) Uani 1 1 d . . . . .
C15 C 0.5514(3) 0.2713(2) 0.3161(2) 0.0277(7) Uani 1 1 d . . . . .
H15 H 0.475213 0.271429 0.317721 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6103(3) 0.1869(2) 0.3776(2) 0.0368(8) Uani 1 1 d . . . . .
H16 H 0.574354 0.1293 0.422342 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7208(3) 0.1859(2) 0.3742(2) 0.0381(8) Uani 1 1 d . . . . .
H17 H 0.761198 0.127748 0.416501 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8907(3) 0.2651(3) 0.3080(3) 0.0473(10) Uani 1 1 d . . . . .
H18A H 0.909526 0.282351 0.360153 0.071 Uiso 1 1 calc R U . . .
H18B H 0.917831 0.316372 0.246853 0.071 Uiso 1 1 calc R U . . .
H18C H 0.923506 0.195368 0.314802 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7166(2) 0.3514(2) 0.2506(2) 0.0242(6) Uani 1 1 d . . . . .
H19 H 0.755025 0.407765 0.206881 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2506(2) 0.6256(2) 0.27209(18) 0.0182(5) Uani 1 1 d . . . . .
H20 H 0.284983 0.687125 0.259151 0.022 Uiso 1 1 calc R U . . .
C21 C 0.0949(2) 0.7394(2) 0.1993(2) 0.0279(7) Uani 1 1 d . . . . .
H21A H 0.123503 0.767356 0.132287 0.042 Uiso 1 1 calc R U . . .
H21B H 0.108833 0.785676 0.230288 0.042 Uiso 1 1 calc R U . . .
H21C H 0.016891 0.734764 0.202985 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0960(2) 0.5497(2) 0.2664(2) 0.0277(7) Uani 1 1 d . . . . .
H22 H 0.024232 0.557294 0.248923 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1464(2) 0.4521(2) 0.3106(2) 0.0303(7) Uani 1 1 d . . . . .
H23 H 0.109081 0.392154 0.324187 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2515(2) 0.4404(2) 0.3357(2) 0.0241(6) Uani 1 1 d . . . . .
H24 H 0.285813 0.37273 0.366509 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3065(2) 0.5287(2) 0.31533(17) 0.0160(5) Uani 1 1 d . . . . .
C26 C 0.4554(2) 0.45435(19) 0.40736(17) 0.0153(5) Uani 1 1 d . . . . .
C27 C 0.5757(2) 0.45950(19) 0.40758(17) 0.0153(5) Uani 1 1 d . . . . .
C28 C 0.6382(2) 0.3940(2) 0.48004(18) 0.0182(5) Uani 1 1 d . . . . .
H28 H 0.607064 0.340544 0.534069 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7470(2) 0.4082(2) 0.47180(19) 0.0206(6) Uani 1 1 d . . . . .
H29 H 0.790918 0.365608 0.521433 0.025 Uiso 1 1 calc R U . . .
C30 C 0.7923(2) 0.4848(2) 0.39090(18) 0.0188(5) Uani 1 1 d . . . . .
H30 H 0.866643 0.49591 0.384848 0.023 Uiso 1 1 calc R U . . .
C31 C 0.7258(2) 0.5444(2) 0.31940(17) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.7632(2) 0.6249(2) 0.22430(18) 0.0165(5) Uani 1 1 d . . . . .
C33 C 0.7100(2) 0.7273(2) 0.07058(18) 0.0176(5) Uani 1 1 d . . . . .
C34 C 0.6792(2) 0.7145(2) -0.00895(19) 0.0214(6) Uani 1 1 d . . . . .
H34 H 0.642838 0.655369 -0.000467 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7013(2) 0.7871(2) -0.0992(2) 0.0270(6) Uani 1 1 d . . . . .
H35 H 0.682402 0.776571 -0.152928 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7506(2) 0.8750(2) -0.1121(2) 0.0258(6) Uani 1 1 d . . . . .
H36 H 0.766125 0.925015 -0.174428 0.031 Uiso 1 1 calc R U . . .
C37 C 0.8256(2) 0.9854(2) -0.0486(2) 0.0278(7) Uani 1 1 d . . . . .
H37A H 0.853369 1.018853 -0.115383 0.042 Uiso 1 1 calc R U . . .
H37B H 0.88517 0.967654 -0.00754 0.042 Uiso 1 1 calc R U . . .
H37C H 0.77089 1.033278 -0.03164 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7584(2) 0.8183(2) 0.05395(19) 0.0195(6) Uani 1 1 d . . . . .
H38 H 0.778709 0.830481 0.106326 0.023 Uiso 1 1 calc R U . . .
C40 C 0.9782(3) 0.6719(3) -0.0062(4) 0.0607(12) Uani 1 1 d . . . . .
H40A H 1.054238 0.656014 -0.024293 0.091 Uiso 1 1 calc R U . . .
H40B H 0.973653 0.710808 0.035581 0.091 Uiso 1 1 calc R U . . .
H40C H 0.941353 0.71411 -0.063657 0.091 Uiso 1 1 calc R U . . .
C41 C 0.9267(3) 0.5754(3) 0.0437(3) 0.0552(11) Uani 1 1 d . . . . .
C42 C 1.1769(3) 0.2693(3) 0.5999(2) 0.0339(7) Uani 1 1 d . . . . .
H42A H 1.187555 0.202153 0.59227 0.051 Uiso 1 1 calc R U . . .
H42B H 1.181885 0.257791 0.666748 0.051 Uiso 1 1 calc R U . . .
H42C H 1.232819 0.314143 0.55974 0.051 Uiso 1 1 calc R U . . .
C43 C 1.0723(3) 0.3187(3) 0.5718(3) 0.0391(8) Uani 1 1 d . . . . .
C44 C 0.9361(3) 0.1038(3) 0.5843(3) 0.0536(11) Uani 1 1 d . . . . .
H44A H 0.958222 0.167457 0.531811 0.08 Uiso 1 1 calc R U . . .
H44B H 0.917834 0.054464 0.558393 0.08 Uiso 1 1 calc R U . . .
H44C H 0.995536 0.072184 0.625326 0.08 Uiso 1 1 calc R U . . .
C45 C 0.8429(4) 0.1295(3) 0.6394(3) 0.0469(10) Uani 1 1 d . . . . .
F1 F 0.94871(16) -0.06059(15) 0.18489(16) 0.0503(6) Uani 1 1 d . . . . .
F2 F 0.77789(15) 0.01095(16) 0.15811(14) 0.0419(5) Uani 1 1 d . . . . .
F3 F 0.84814(18) -0.00459(18) 0.29265(14) 0.0535(6) Uani 1 1 d . . . . .
F4 F 0.81868(16) 0.15432(15) 0.17804(14) 0.0414(5) Uani 1 1 d . . . . .
F5 F 0.99063(16) 0.08305(16) 0.20349(15) 0.0462(5) Uani 1 1 d . . . . .
F6 F 0.91838(15) 0.10036(14) 0.06969(13) 0.0367(4) Uani 1 1 d . . . . .
F7 F 0.8363(3) -0.2058(2) 0.5815(2) 0.0852(9) Uani 1 1 d . . . . .
F8 F 0.6767(3) -0.1350(3) 0.5304(2) 0.1173(14) Uani 1 1 d . . . . .
F9 F 0.6925(3) -0.2103(3) 0.68602(18) 0.1057(13) Uani 1 1 d . . . . .
F10 F 0.6689(3) -0.0364(4) 0.6178(4) 0.166(2) Uani 1 1 d . . . . .
F11 F 0.8247(2) -0.1105(2) 0.67031(16) 0.0758(8) Uani 1 1 d . . . . .
F12 F 0.8083(3) -0.03561(18) 0.51315(17) 0.0774(8) Uani 1 1 d . . . . .
N1 N 0.54026(18) 0.98426(17) 0.23124(15) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.47900(17) 0.75958(16) 0.18047(14) 0.0152(4) Uani 1 1 d . . . . .
N3 N 0.44271(17) 0.62575(16) 0.10918(14) 0.0148(4) Uani 1 1 d . . . . .
N4 N 0.55240(17) 0.44977(17) 0.19229(15) 0.0161(4) Uani 1 1 d . . . . .
N5 N 0.7711(2) 0.2671(2) 0.31121(18) 0.0320(6) Uani 1 1 d . . . . .
N6 N 0.14883(17) 0.63405(17) 0.24823(16) 0.0202(5) Uani 1 1 d . . . . .
N7 N 0.41489(17) 0.52779(16) 0.32917(14) 0.0147(4) Uani 1 1 d . . . . .
N8 N 0.62031(16) 0.53228(16) 0.32958(14) 0.0138(4) Uani 1 1 d . . . . .
N9 N 0.68914(17) 0.65144(17) 0.16132(15) 0.0159(4) Uani 1 1 d . . . . .
N10 N 0.77664(18) 0.88941(17) -0.03546(16) 0.0205(5) Uani 1 1 d . . . . .
N11 N 0.8861(3) 0.4992(3) 0.0821(3) 0.0793(13) Uani 1 1 d . . . . .
N12 N 0.9887(3) 0.3581(3) 0.5513(3) 0.0678(11) Uani 1 1 d . . . . .
N13 N 0.7706(4) 0.1504(3) 0.6837(3) 0.0712(11) Uani 1 1 d . . . . .
Ni1 Ni 0.53452(3) 0.59553(2) 0.21583(2) 0.01301(9) Uani 1 1 d . . . . .
O1 O 0.40766(17) 0.89666(14) 0.04951(13) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.45103(16) 0.36312(15) 0.13309(14) 0.0243(4) Uani 1 1 d . . . . .
O3 O 0.40747(15) 0.38871(14) 0.47648(12) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.85565(14) 0.65507(15) 0.21264(13) 0.0232(4) Uani 1 1 d . . . . .
P1 P 0.88409(7) 0.04668(6) 0.18171(6) 0.02940(19) Uani 1 1 d . . . . .
P2 P 0.74796(9) -0.12028(8) 0.59947(6) 0.0425(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.348(3) . ?
C1 C6 1.401(4) . ?
C1 H1 0.95 . ?
C2 N1 1.482(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 N1 1.347(3) . ?
C3 C4 1.374(4) . ?
C3 H3 0.95 . ?
C4 C5 1.375(4) . ?
C4 H4 0.95 . ?
C5 C6 1.405(3) . ?
C5 H5 0.95 . ?
C6 N2 1.396(3) . ?
C7 O1 1.246(3) . ?
C7 N2 1.347(3) . ?
C7 C8 1.508(4) . ?
C8 N3 1.337(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.95 . ?
C10 C11 1.384(4) . ?
C10 H10 0.95 . ?
C11 C12 1.382(3) . ?
C11 H11 0.95 . ?
C12 N3 1.342(3) . ?
C12 C13 1.510(4) . ?
C13 O2 1.240(3) . ?
C13 N4 1.344(3) . ?
C14 C19 1.389(4) . ?
C14 N4 1.397(3) . ?
C14 C15 1.403(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.95 . ?
C16 C17 1.376(5) . ?
C16 H16 0.95 . ?
C17 N5 1.336(4) . ?
C17 H17 0.95 . ?
C18 N5 1.488(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N5 1.348(4) . ?
C19 H19 0.95 . ?
C20 N6 1.346(3) . ?
C20 C25 1.393(4) . ?
C20 H20 0.95 . ?
C21 N6 1.483(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N6 1.341(3) . ?
C22 C23 1.373(4) . ?
C22 H22 0.95 . ?
C23 C24 1.387(4) . ?
C23 H23 0.95 . ?
C24 C25 1.397(4) . ?
C24 H24 0.95 . ?
C25 N7 1.397(3) . ?
C26 O3 1.241(3) . ?
C26 N7 1.343(3) . ?
C26 C27 1.516(3) . ?
C27 N8 1.340(3) . ?
C27 C28 1.387(3) . ?
C28 C29 1.383(4) . ?
C28 H28 0.95 . ?
C29 C30 1.393(4) . ?
C29 H29 0.95 . ?
C30 C31 1.387(3) . ?
C30 H30 0.95 . ?
C31 N8 1.334(3) . ?
C31 C32 1.511(3) . ?
C32 O4 1.249(3) . ?
C32 N9 1.335(3) . ?
C33 N9 1.396(3) . ?
C33 C38 1.396(4) . ?
C33 C34 1.401(4) . ?
C34 C35 1.375(4) . ?
C34 H34 0.95 . ?
C35 C36 1.379(4) . ?
C35 H35 0.95 . ?
C36 N10 1.347(3) . ?
C36 H36 0.95 . ?
C37 N10 1.476(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 N10 1.351(3) . ?
C38 H38 0.95 . ?
C40 C41 1.451(6) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 N11 1.144(5) . ?
C42 C43 1.435(5) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 N12 1.139(5) . ?
C44 C45 1.442(6) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 N13 1.139(5) . ?
F1 P1 1.597(2) . ?
F2 P1 1.604(2) . ?
F3 P1 1.591(2) . ?
F4 P1 1.604(2) . ?
F5 P1 1.600(2) . ?
F6 P1 1.6040(19) . ?
F7 P2 1.604(3) . ?
F8 P2 1.550(3) . ?
F9 P2 1.583(3) . ?
F10 P2 1.525(4) . ?
F11 P2 1.588(2) . ?
F12 P2 1.571(3) . ?
N2 Ni1 2.181(2) . ?
N3 Ni1 1.992(2) . ?
N4 Ni1 2.183(2) . ?
N7 Ni1 2.136(2) . ?
N8 Ni1 1.997(2) . ?
N9 Ni1 2.125(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 120.4(2) . . ?
N1 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 119.4(2) . . ?
N1 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N2 C6 C1 126.2(2) . . ?
N2 C6 C5 117.1(2) . . ?
C1 C6 C5 116.7(2) . . ?
O1 C7 N2 129.5(2) . . ?
O1 C7 C8 118.4(2) . . ?
N2 C7 C8 112.1(2) . . ?
N3 C8 C9 121.2(2) . . ?
N3 C8 C7 115.1(2) . . ?
C9 C8 C7 123.7(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N3 C12 C11 121.0(2) . . ?
N3 C12 C13 115.1(2) . . ?
C11 C12 C13 124.0(2) . . ?
O2 C13 N4 128.6(3) . . ?
O2 C13 C12 119.2(2) . . ?
N4 C13 C12 112.2(2) . . ?
C19 C14 N4 117.9(2) . . ?
C19 C14 C15 117.8(3) . . ?
N4 C14 C15 124.1(3) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N5 C17 C16 119.7(3) . . ?
N5 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C14 120.8(3) . . ?
N5 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N6 C20 C25 121.5(2) . . ?
N6 C20 H20 119.2 . . ?
C25 C20 H20 119.2 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 119.4(3) . . ?
N6 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 N7 117.3(2) . . ?
C20 C25 C24 117.2(2) . . ?
N7 C25 C24 125.4(2) . . ?
O3 C26 N7 128.9(2) . . ?
O3 C26 C27 119.1(2) . . ?
N7 C26 C27 112.0(2) . . ?
N8 C27 C28 120.9(2) . . ?
N8 C27 C26 114.7(2) . . ?
C28 C27 C26 124.4(2) . . ?
C29 C28 C27 118.5(2) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.2(2) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N8 C31 C30 121.0(2) . . ?
N8 C31 C32 113.9(2) . . ?
C30 C31 C32 125.1(2) . . ?
O4 C32 N9 128.7(2) . . ?
O4 C32 C31 119.3(2) . . ?
N9 C32 C31 112.0(2) . . ?
N9 C33 C38 123.4(2) . . ?
N9 C33 C34 119.4(2) . . ?
C38 C33 C34 117.1(2) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N10 C36 C35 119.4(3) . . ?
N10 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 C33 121.0(2) . . ?
N10 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C41 C40 179.2(5) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N12 C43 C42 178.6(4) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 C45 C44 178.7(4) . . ?
C3 N1 C1 122.6(2) . . ?
C3 N1 C2 117.6(2) . . ?
C1 N1 C2 119.7(2) . . ?
C7 N2 C6 119.9(2) . . ?
C7 N2 Ni1 113.43(17) . . ?
C6 N2 Ni1 125.37(16) . . ?
C8 N3 C12 120.7(2) . . ?
C8 N3 Ni1 119.27(17) . . ?
C12 N3 Ni1 118.98(17) . . ?
C13 N4 C14 117.1(2) . . ?
C13 N4 Ni1 113.49(17) . . ?
C14 N4 Ni1 124.43(16) . . ?
C17 N5 C19 121.9(3) . . ?
C17 N5 C18 119.3(3) . . ?
C19 N5 C18 118.8(3) . . ?
C22 N6 C20 121.6(2) . . ?
C22 N6 C21 119.4(2) . . ?
C20 N6 C21 119.0(2) . . ?
C26 N7 C25 118.8(2) . . ?
C26 N7 Ni1 113.99(16) . . ?
C25 N7 Ni1 123.39(16) . . ?
C31 N8 C27 121.2(2) . . ?
C31 N8 Ni1 119.43(17) . . ?
C27 N8 Ni1 117.49(16) . . ?
C32 N9 C33 119.1(2) . . ?
C32 N9 Ni1 116.22(16) . . ?
C33 N9 Ni1 123.61(16) . . ?
C36 N10 C38 121.7(2) . . ?
C36 N10 C37 119.6(2) . . ?
C38 N10 C37 118.7(2) . . ?
N3 Ni1 N8 167.19(8) . . ?
N3 Ni1 N9 110.10(8) . . ?
N8 Ni1 N9 76.99(8) . . ?
N3 Ni1 N7 96.80(8) . . ?
N8 Ni1 N7 77.16(8) . . ?
N9 Ni1 N7 152.96(8) . . ?
N3 Ni1 N2 77.31(8) . . ?
N8 Ni1 N2 114.55(8) . . ?
N9 Ni1 N2 84.83(8) . . ?
N7 Ni1 N2 98.84(8) . . ?
N3 Ni1 N4 76.48(8) . . ?
N8 Ni1 N4 91.85(8) . . ?
N9 Ni1 N4 101.06(8) . . ?
N7 Ni1 N4 87.56(8) . . ?
N2 Ni1 N4 153.58(8) . . ?
F3 P1 F1 90.69(12) . . ?
F3 P1 F5 90.89(12) . . ?
F1 P1 F5 90.22(12) . . ?
F3 P1 F4 89.48(12) . . ?
F1 P1 F4 179.62(13) . . ?
F5 P1 F4 90.12(11) . . ?
F3 P1 F2 90.01(12) . . ?
F1 P1 F2 89.74(11) . . ?
F5 P1 F2 179.10(12) . . ?
F4 P1 F2 89.92(11) . . ?
F3 P1 F6 178.78(12) . . ?
F1 P1 F6 90.49(11) . . ?
F5 P1 F6 89.44(11) . . ?
F4 P1 F6 89.34(11) . . ?
F2 P1 F6 89.66(10) . . ?
F10 P2 F8 94.0(2) . . ?
F10 P2 F12 91.2(3) . . ?
F8 P2 F12 90.19(17) . . ?
F10 P2 F9 92.0(3) . . ?
F8 P2 F9 90.14(17) . . ?
F12 P2 F9 176.8(2) . . ?
F10 P2 F11 88.8(2) . . ?
F8 P2 F11 177.1(2) . . ?
F12 P2 F11 90.31(14) . . ?
F9 P2 F11 89.19(14) . . ?
F10 P2 F7 176.9(2) . . ?
F8 P2 F7 88.8(2) . . ?
F12 P2 F7 87.40(16) . . ?
F9 P2 F7 89.38(19) . . ?
F11 P2 F7 88.36(17) . . ?

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
N1 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
N1 C1 C6 N2 178.0(2) . . . . ?
N1 C1 C6 C5 -1.8(4) . . . . ?
C4 C5 C6 N2 -177.6(2) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
O1 C7 C8 N3 164.0(2) . . . . ?
N2 C7 C8 N3 -17.7(3) . . . . ?
O1 C7 C8 C9 -17.8(4) . . . . ?
N2 C7 C8 C9 160.5(2) . . . . ?
N3 C8 C9 C10 1.4(4) . . . . ?
C7 C8 C9 C10 -176.7(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 N3 1.4(4) . . . . ?
C10 C11 C12 C13 -179.9(2) . . . . ?
N3 C12 C13 O2 176.6(2) . . . . ?
C11 C12 C13 O2 -2.1(4) . . . . ?
N3 C12 C13 N4 -5.2(3) . . . . ?
C11 C12 C13 N4 176.1(2) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
N4 C14 C15 C16 -173.9(3) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 N5 0.1(5) . . . . ?
N4 C14 C19 N5 174.8(2) . . . . ?
C15 C14 C19 N5 -0.8(4) . . . . ?
N6 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
N6 C20 C25 N7 174.1(2) . . . . ?
N6 C20 C25 C24 -1.9(4) . . . . ?
C23 C24 C25 C20 1.5(4) . . . . ?
C23 C24 C25 N7 -174.2(3) . . . . ?
O3 C26 C27 N8 179.5(2) . . . . ?
N7 C26 C27 N8 -2.4(3) . . . . ?
O3 C26 C27 C28 1.1(4) . . . . ?
N7 C26 C27 C28 179.2(2) . . . . ?
N8 C27 C28 C29 2.6(4) . . . . ?
C26 C27 C28 C29 -179.1(2) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 N8 3.1(4) . . . . ?
C29 C30 C31 C32 -175.2(2) . . . . ?
N8 C31 C32 O4 168.3(2) . . . . ?
C30 C31 C32 O4 -13.2(4) . . . . ?
N8 C31 C32 N9 -13.9(3) . . . . ?
C30 C31 C32 N9 164.6(2) . . . . ?
N9 C33 C34 C35 -178.5(3) . . . . ?
C38 C33 C34 C35 3.1(4) . . . . ?
C33 C34 C35 C36 -2.3(5) . . . . ?
C34 C35 C36 N10 -0.3(5) . . . . ?
N9 C33 C38 N10 -179.9(2) . . . . ?
C34 C33 C38 N10 -1.5(4) . . . . ?
C4 C3 N1 C1 1.2(4) . . . . ?
C4 C3 N1 C2 179.9(3) . . . . ?
C6 C1 N1 C3 0.2(4) . . . . ?
C6 C1 N1 C2 -178.5(2) . . . . ?
O1 C7 N2 C6 3.1(4) . . . . ?
C8 C7 N2 C6 -174.9(2) . . . . ?
O1 C7 N2 Ni1 -164.5(2) . . . . ?
C8 C7 N2 Ni1 17.4(3) . . . . ?
C1 C6 N2 C7 -13.6(4) . . . . ?
C5 C6 N2 C7 166.2(2) . . . . ?
C1 C6 N2 Ni1 152.5(2) . . . . ?
C5 C6 N2 Ni1 -27.7(3) . . . . ?
C9 C8 N3 C12 -0.9(4) . . . . ?
C7 C8 N3 C12 177.3(2) . . . . ?
C9 C8 N3 Ni1 -169.26(19) . . . . ?
C7 C8 N3 Ni1 9.0(3) . . . . ?
C11 C12 N3 C8 -0.5(4) . . . . ?
C13 C12 N3 C8 -179.3(2) . . . . ?
C11 C12 N3 Ni1 167.87(19) . . . . ?
C13 C12 N3 Ni1 -10.9(3) . . . . ?
O2 C13 N4 C14 -8.8(4) . . . . ?
C12 C13 N4 C14 173.1(2) . . . . ?
O2 C13 N4 Ni1 -165.1(2) . . . . ?
C12 C13 N4 Ni1 16.9(3) . . . . ?
C19 C14 N4 C13 136.1(3) . . . . ?
C15 C14 N4 C13 -48.6(4) . . . . ?
C19 C14 N4 Ni1 -70.6(3) . . . . ?
C15 C14 N4 Ni1 104.7(3) . . . . ?
C16 C17 N5 C19 0.6(5) . . . . ?
C16 C17 N5 C18 -179.8(3) . . . . ?
C14 C19 N5 C17 -0.2(4) . . . . ?
C14 C19 N5 C18 -179.8(3) . . . . ?
C23 C22 N6 C20 0.1(4) . . . . ?
C23 C22 N6 C21 179.2(3) . . . . ?
C25 C20 N6 C22 1.2(4) . . . . ?
C25 C20 N6 C21 -177.9(2) . . . . ?
O3 C26 N7 C25 -6.5(4) . . . . ?
C27 C26 N7 C25 175.7(2) . . . . ?
O3 C26 N7 Ni1 -165.3(2) . . . . ?
C27 C26 N7 Ni1 16.8(3) . . . . ?
C20 C25 N7 C26 145.2(2) . . . . ?
C24 C25 N7 C26 -39.1(4) . . . . ?
C20 C25 N7 Ni1 -58.0(3) . . . . ?
C24 C25 N7 Ni1 117.7(3) . . . . ?
C30 C31 N8 C27 -2.5(4) . . . . ?
C32 C31 N8 C27 176.0(2) . . . . ?
C30 C31 N8 Ni1 -166.49(19) . . . . ?
C32 C31 N8 Ni1 12.0(3) . . . . ?
C28 C27 N8 C31 -0.4(4) . . . . ?
C26 C27 N8 C31 -178.9(2) . . . . ?
C28 C27 N8 Ni1 163.84(19) . . . . ?
C26 C27 N8 Ni1 -14.6(3) . . . . ?
O4 C32 N9 C33 -4.2(4) . . . . ?
C31 C32 N9 C33 178.2(2) . . . . ?
O4 C32 N9 Ni1 -172.8(2) . . . . ?
C31 C32 N9 Ni1 9.7(3) . . . . ?
C38 C33 N9 C32 -41.3(4) . . . . ?
C34 C33 N9 C32 140.4(3) . . . . ?
C38 C33 N9 Ni1 126.4(2) . . . . ?
C34 C33 N9 Ni1 -52.0(3) . . . . ?
C35 C36 N10 C38 1.9(4) . . . . ?
C35 C36 N10 C37 -177.6(3) . . . . ?
C33 C38 N10 C36 -0.9(4) . . . . ?
C33 C38 N10 C37 178.6(3) . . . . ?
####################################################################### 
# 
# 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_19MA33_PM295
_database_code_depnum_ccdc_archive 'CCDC 2015879'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 N10 Ni O4, 2(F6 P)'
_chemical_formula_sum            'C38 H34 F12 N10 Ni O4 P2'
_chemical_formula_weight         1043.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H34F12N10Ni1O4P2
_chemical_oxdiff_usercomment     PM295
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'
Ni Ni 0.3393 1.1124 '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                   11.9760(2)
_cell_length_b                   21.8343(3)
_cell_length_c                   16.1933(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.2670(10)
_cell_angle_gamma                90
_cell_volume                     4231.03(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      24.6440
_cell_measurement_theta_min      1.8580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.151
_diffrn_reflns_theta_min         1.566
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00 112.00   1.00   50.00    --   27.42  77.00 150.00  128
  2  ω     35.00 122.00   1.00   50.00    --   27.42 178.00 120.00   87
  3  ω    -49.00  65.00   1.00   50.00    --   27.42 -57.00 120.00  114
  4  ω    -10.00 103.00   1.00   50.00    --   27.42  57.00 -90.00  113
  5  ω    -47.00  -6.00   1.00   50.00    --   27.42 132.00-149.82   41
  6  ω    -10.00  79.00   1.00   50.00    --   27.42  57.00  60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0405869000
_diffrn_orient_matrix_UB_12      0.0014329000
_diffrn_orient_matrix_UB_13      -0.0306647000
_diffrn_orient_matrix_UB_21      0.0113804000
_diffrn_orient_matrix_UB_22      -0.0316294000
_diffrn_orient_matrix_UB_23      0.0056551000
_diffrn_orient_matrix_UB_31      -0.0416823000
_diffrn_orient_matrix_UB_32      -0.0072517000
_diffrn_orient_matrix_UB_33      -0.0308118000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6036
_reflns_number_total             9541
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+5.7171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C40(H40), C20(H20), C15(H15), C41(H41), C14(H14), C31(H31),
 C13(H13), C47(H47), C5(H5), C50(H50), C21(H21), C23(H23), C4(H4), C22(H22),
 C2(H2), C48(H48), C30(H30), C3(H3), C49(H49), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C25(H25A,H25B,
 H25C)
;
_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
Ni1 Ni 0.42480(4) 0.19373(2) 0.49922(3) 0.02142(13) Uani 1 1 d . . . . .
P2 P 0.55313(11) 0.50178(6) 0.76362(8) 0.0430(3) Uani 1 1 d . . . . .
P1 P 0.41881(12) 0.14489(6) 0.82744(8) 0.0470(3) Uani 1 1 d . . . . .
O17 O 0.3556(2) 0.25625(12) 0.58987(15) 0.0276(6) Uani 1 1 d . . . . .
O9 O 0.4523(2) 0.16241(12) 0.37525(15) 0.0266(6) Uani 1 1 d . . . . .
O36 O 0.7617(2) 0.21106(13) 0.57518(17) 0.0337(7) Uani 1 1 d . . . . .
O44 O 0.2808(2) 0.02920(13) 0.56985(17) 0.0340(7) Uani 1 1 d . . . . .
N11 N 0.3545(2) 0.25948(14) 0.42981(17) 0.0211(7) Uani 1 1 d . . . . .
N38 N 0.5115(2) 0.12734(14) 0.55533(17) 0.0212(7) Uani 1 1 d . . . . .
N7 N 0.4187(3) 0.19344(15) 0.23819(18) 0.0278(7) Uani 1 1 d . . . . .
N45 N 0.3017(2) 0.12713(14) 0.51609(18) 0.0232(7) Uani 1 1 d . . . . .
N18 N 0.2741(3) 0.35417(15) 0.59407(19) 0.0263(7) Uani 1 1 d . . . . .
N34 N 0.5844(3) 0.23405(14) 0.51984(19) 0.0257(7) Uani 1 1 d . . . . .
N24 N 0.2467(3) 0.41672(15) 0.7045(2) 0.0307(8) Uani 1 1 d . . . . .
N1 N 0.4717(3) 0.14209(15) 0.12194(19) 0.0299(8) Uani 1 1 d . . . . .
N51 N 0.1187(3) 0.13910(15) 0.56419(19) 0.0275(7) Uani 1 1 d . . . . .
F10 F 0.5472(3) 0.51278(15) 0.66812(19) 0.0857(11) Uani 1 1 d . . . . .
F11 F 0.5836(3) 0.57085(15) 0.7819(2) 0.0805(11) Uani 1 1 d . . . . .
F3 F 0.5296(3) 0.11246(17) 0.8601(2) 0.0905(12) Uani 1 1 d . . . . .
C8 C 0.4155(3) 0.19789(18) 0.3202(2) 0.0246(8) Uani 1 1 d . . . . .
N27 N 0.6202(3) 0.33030(16) 0.5827(2) 0.0359(9) Uani 1 1 d . . . . .
F1 F 0.3002(3) 0.17348(18) 0.8011(2) 0.0926(12) Uani 1 1 d . . . . .
C16 C 0.3141(3) 0.30425(17) 0.5581(2) 0.0233(8) Uani 1 1 d . . . . .
C39 C 0.4613(3) 0.07399(17) 0.5690(2) 0.0237(8) Uani 1 1 d . . . . .
F4 F 0.3882(3) 0.08839(16) 0.7691(2) 0.0920(12) Uani 1 1 d . . . . .
C37 C 0.6214(3) 0.13373(17) 0.5691(2) 0.0228(8) Uani 1 1 d . . . . .
F12 F 0.5195(4) 0.43290(15) 0.7453(2) 0.1054(15) Uani 1 1 d . . . . .
C10 C 0.3608(3) 0.25623(18) 0.3476(2) 0.0246(8) Uani 1 1 d . . . . .
C12 C 0.3102(3) 0.30821(18) 0.4653(2) 0.0244(8) Uani 1 1 d . . . . .
C46 C 0.1893(3) 0.13565(18) 0.5003(2) 0.0262(9) Uani 1 1 d . . . . .
C35 C 0.6640(3) 0.19748(18) 0.5550(2) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.6866(3) 0.08515(18) 0.5951(2) 0.0286(9) Uani 1 1 d . . . . .
H42 H 0.7633 0.0899 0.6042 0.034 Uiso 1 1 calc R . . . .
C43 C 0.3373(3) 0.07434(18) 0.5523(2) 0.0264(9) Uani 1 1 d . . . . .
F6 F 0.3608(3) 0.1081(2) 0.8982(2) 0.1077(15) Uani 1 1 d . . . . .
C40 C 0.5217(3) 0.02366(19) 0.5959(2) 0.0298(9) Uani 1 1 d . . . . .
H40 H 0.4861 -0.0133 0.6059 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4395(3) 0.13895(19) 0.2024(2) 0.0260(9) Uani 1 1 d . . . . .
C20 C 0.2592(3) 0.3114(2) 0.7352(2) 0.0331(10) Uani 1 1 d . . . . .
H20 H 0.2726 0.2712 0.7192 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3208(3) 0.30301(19) 0.2974(2) 0.0301(9) Uani 1 1 d . . . . .
H15 H 0.3250 0.3004 0.2403 0.036 Uiso 1 1 calc R . . . .
C32 C 0.6049(3) 0.29567(18) 0.5133(2) 0.0281(9) Uani 1 1 d . . . . .
C19 C 0.2627(3) 0.35827(18) 0.6765(2) 0.0270(9) Uani 1 1 d . . . . .
C41 C 0.6362(3) 0.02898(19) 0.6076(2) 0.0325(10) Uani 1 1 d . . . . .
H41 H 0.6790 -0.0048 0.6238 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2745(4) 0.3538(2) 0.3336(3) 0.0369(10) Uani 1 1 d . . . . .
H14 H 0.2471 0.3858 0.3009 0.044 Uiso 1 1 calc R . . . .
C31 C 0.5992(3) 0.3254(2) 0.4374(3) 0.0369(10) Uani 1 1 d . . . . .
H31 H 0.5877 0.3026 0.3894 0.044 Uiso 1 1 calc R . . . .
C13 C 0.2688(3) 0.35688(19) 0.4185(2) 0.0317(9) Uani 1 1 d . . . . .
H13 H 0.2379 0.3909 0.4436 0.038 Uiso 1 1 calc R . . . .
C47 C 0.1452(3) 0.1451(2) 0.4212(3) 0.0366(10) Uani 1 1 d . . . . .
H47 H 0.1920 0.1441 0.3768 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4222(4) 0.0801(2) 0.2345(3) 0.0362(10) Uani 1 1 d . . . . .
H5 H 0.4026 0.0762 0.2892 0.043 Uiso 1 1 calc R . . . .
C50 C 0.0078(3) 0.1482(2) 0.5502(3) 0.0351(10) Uani 1 1 d . . . . .
H50 H -0.0391 0.1483 0.5947 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2365(4) 0.3237(2) 0.8160(3) 0.0391(11) Uani 1 1 d . . . . .
H21 H 0.2324 0.2920 0.8541 0.047 Uiso 1 1 calc R . . . .
F9 F 0.4277(3) 0.5183(2) 0.7690(3) 0.134(2) Uani 1 1 d . . . . .
C52 C 0.1636(4) 0.1362(2) 0.6503(2) 0.0373(10) Uani 1 1 d . . . . .
H52A H 0.1806 0.0944 0.6644 0.056 Uiso 1 1 calc GR . . . .
H52B H 0.1090 0.1517 0.6867 0.056 Uiso 1 1 calc GR . . . .
H52C H 0.2303 0.1604 0.6557 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.4926(4) 0.2027(2) 0.0857(2) 0.0381(11) Uani 1 1 d . . . . .
H26A H 0.4248 0.2262 0.0840 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.5181 0.1977 0.0306 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.5487 0.2238 0.1189 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.2267(3) 0.4294(2) 0.7837(3) 0.0380(11) Uani 1 1 d . . . . .
H23 H 0.2176 0.4699 0.7998 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4332(4) 0.0290(2) 0.1882(3) 0.0426(11) Uani 1 1 d . . . . .
H4 H 0.4200 -0.0094 0.2106 0.051 Uiso 1 1 calc R . . . .
C22 C 0.2195(4) 0.3843(2) 0.8405(3) 0.0442(12) Uani 1 1 d . . . . .
H22 H 0.2035 0.3934 0.8949 0.053 Uiso 1 1 calc R . . . .
F2 F 0.4447(6) 0.19843(19) 0.8852(3) 0.173(3) Uani 1 1 d . . . . .
C2 C 0.4821(4) 0.0915(2) 0.0753(3) 0.0441(12) Uani 1 1 d . . . . .
H2 H 0.5018 0.0954 0.0206 0.053 Uiso 1 1 calc R . . . .
F7 F 0.6780(3) 0.4852(3) 0.7557(3) 0.151(2) Uani 1 1 d . . . . .
C48 C 0.0333(4) 0.1561(2) 0.4075(3) 0.0491(13) Uani 1 1 d . . . . .
H48 H 0.0045 0.1628 0.3541 0.059 Uiso 1 1 calc R . . . .
C33 C 0.6180(4) 0.3022(2) 0.6651(3) 0.0434(11) Uani 1 1 d . . . . .
H33A H 0.5588 0.2726 0.6659 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.6055 0.3334 0.7056 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.6881 0.2824 0.6777 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.6103(4) 0.3876(2) 0.4319(3) 0.0494(13) Uani 1 1 d . . . . .
H30 H 0.6053 0.4070 0.3808 0.059 Uiso 1 1 calc R . . . .
C25 C 0.2567(4) 0.4680(2) 0.6456(3) 0.0441(11) Uani 1 1 d . . . . .
H25A H 0.3323 0.4706 0.6285 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.2364 0.5055 0.6719 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.2077 0.4610 0.5982 0.066 Uiso 1 1 calc GR . . . .
F5 F 0.4714(5) 0.1762(3) 0.7551(3) 0.153(2) Uani 1 1 d . . . . .
C3 C 0.4645(4) 0.0346(2) 0.1069(3) 0.0487(13) Uani 1 1 d . . . . .
H3 H 0.4733 0.0000 0.0744 0.058 Uiso 1 1 calc R . . . .
C49 C -0.0360(3) 0.1572(2) 0.4732(3) 0.0433(12) Uani 1 1 d . . . . .
H49 H -0.1122 0.1640 0.4646 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6346(4) 0.3920(2) 0.5772(3) 0.0533(14) Uani 1 1 d . . . . .
H28 H 0.6486 0.4148 0.6250 0.064 Uiso 1 1 calc R . . . .
F8 F 0.5643(5) 0.4917(2) 0.8583(2) 0.153(2) Uani 1 1 d . . . . .
C29 C 0.6288(5) 0.4206(2) 0.5030(4) 0.0614(15) Uani 1 1 d . . . . .
H29 H 0.6374 0.4629 0.5003 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O17 2.191(3) . ?
Ni1 O9 2.159(2) . ?
Ni1 N11 1.990(3) . ?
Ni1 N38 1.982(3) . ?
Ni1 N45 2.096(3) . ?
Ni1 N34 2.119(3) . ?
P2 F10 1.564(3) . ?
P2 F11 1.577(3) . ?
P2 F12 1.582(4) . ?
P2 F9 1.550(4) . ?
P2 F7 1.549(4) . ?
P2 F8 1.550(4) . ?
P1 F3 1.577(3) . ?
P1 F1 1.594(3) . ?
P1 F4 1.588(4) . ?
P1 F6 1.582(4) . ?
P1 F2 1.521(4) . ?
P1 F5 1.514(4) . ?
O17 C16 1.261(4) . ?
O9 C8 1.249(4) . ?
O36 C35 1.238(4) . ?
O44 C43 1.235(4) . ?
N11 C10 1.339(4) . ?
N11 C12 1.330(5) . ?
N38 C39 1.333(5) . ?
N38 C37 1.333(4) . ?
N7 C8 1.333(5) . ?
N7 C6 1.351(5) . ?
N45 C46 1.373(5) . ?
N45 C43 1.354(5) . ?
N18 C16 1.334(5) . ?
N18 C19 1.350(5) . ?
N34 C35 1.352(5) . ?
N34 C32 1.373(5) . ?
N24 C19 1.370(5) . ?
N24 C23 1.344(5) . ?
N24 C25 1.477(5) . ?
N1 C6 1.375(5) . ?
N1 C26 1.474(5) . ?
N1 C2 1.347(5) . ?
N51 C46 1.365(5) . ?
N51 C50 1.353(5) . ?
N51 C52 1.475(5) . ?
C8 C10 1.507(5) . ?
N27 C32 1.361(5) . ?
N27 C33 1.470(5) . ?
N27 C28 1.362(6) . ?
C16 C12 1.503(5) . ?
C39 C43 1.500(5) . ?
C39 C40 1.376(5) . ?
C37 C35 1.503(5) . ?
C37 C42 1.374(5) . ?
C10 C15 1.379(5) . ?
C12 C13 1.386(5) . ?
C46 C47 1.381(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.385(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(5) . ?
C6 C5 1.404(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.398(6) . ?
C20 C21 1.374(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(6) . ?
C32 C31 1.389(6) . ?
C41 H41 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.380(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.366(6) . ?
C13 H13 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.371(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.353(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.349(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.352(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(6) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.361(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.370(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9300 . ?
C49 H49 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.353(7) . ?
C29 H29 0.9300 . ?

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
O9 Ni1 O17 153.66(10) . . ?
N11 Ni1 O17 76.47(11) . . ?
N11 Ni1 O9 77.29(11) . . ?
N11 Ni1 N45 106.84(12) . . ?
N11 Ni1 N34 98.53(12) . . ?
N38 Ni1 O17 110.70(11) . . ?
N38 Ni1 O9 95.63(11) . . ?
N38 Ni1 N11 171.43(12) . . ?
N38 Ni1 N45 77.96(12) . . ?
N38 Ni1 N34 77.22(12) . . ?
N45 Ni1 O17 93.34(11) . . ?
N45 Ni1 O9 92.04(11) . . ?
N45 Ni1 N34 154.48(12) . . ?
N34 Ni1 O17 89.90(11) . . ?
N34 Ni1 O9 96.20(11) . . ?
F10 P2 F11 92.31(19) . . ?
F10 P2 F12 87.7(2) . . ?
F11 P2 F12 178.6(2) . . ?
F9 P2 F10 90.8(3) . . ?
F9 P2 F11 89.1(2) . . ?
F9 P2 F12 89.5(2) . . ?
F9 P2 F8 91.3(3) . . ?
F7 P2 F10 87.7(3) . . ?
F7 P2 F11 91.3(3) . . ?
F7 P2 F12 90.1(3) . . ?
F7 P2 F9 178.5(3) . . ?
F7 P2 F8 90.2(3) . . ?
F8 P2 F10 177.5(3) . . ?
F8 P2 F11 86.5(2) . . ?
F8 P2 F12 93.5(2) . . ?
F3 P1 F1 174.1(2) . . ?
F3 P1 F4 91.3(2) . . ?
F3 P1 F6 85.2(2) . . ?
F4 P1 F1 87.9(2) . . ?
F6 P1 F1 88.9(2) . . ?
F6 P1 F4 86.5(2) . . ?
F2 P1 F3 89.4(3) . . ?
F2 P1 F1 91.2(3) . . ?
F2 P1 F4 178.0(3) . . ?
F2 P1 F6 91.7(3) . . ?
F5 P1 F3 95.3(3) . . ?
F5 P1 F1 90.5(3) . . ?
F5 P1 F4 89.1(3) . . ?
F5 P1 F6 175.5(3) . . ?
F5 P1 F2 92.7(4) . . ?
C16 O17 Ni1 113.4(2) . . ?
C8 O9 Ni1 113.9(2) . . ?
C10 N11 Ni1 119.0(2) . . ?
C12 N11 Ni1 120.0(2) . . ?
C12 N11 C10 120.8(3) . . ?
C39 N38 Ni1 119.0(2) . . ?
C39 N38 C37 120.8(3) . . ?
C37 N38 Ni1 119.7(3) . . ?
C8 N7 C6 120.3(3) . . ?
C46 N45 Ni1 124.8(3) . . ?
C43 N45 Ni1 115.8(2) . . ?
C43 N45 C46 119.1(3) . . ?
C16 N18 C19 122.6(3) . . ?
C35 N34 Ni1 116.0(2) . . ?
C35 N34 C32 119.1(3) . . ?
C32 N34 Ni1 123.9(3) . . ?
C19 N24 C25 118.5(3) . . ?
C23 N24 C19 122.7(4) . . ?
C23 N24 C25 118.8(4) . . ?
C6 N1 C26 118.7(3) . . ?
C2 N1 C6 121.7(4) . . ?
C2 N1 C26 119.5(3) . . ?
C46 N51 C52 120.0(3) . . ?
C50 N51 C46 121.0(3) . . ?
C50 N51 C52 118.9(3) . . ?
O9 C8 N7 130.0(4) . . ?
O9 C8 C10 117.3(3) . . ?
N7 C8 C10 112.6(3) . . ?
C32 N27 C33 120.8(4) . . ?
C32 N27 C28 120.6(4) . . ?
C28 N27 C33 118.6(4) . . ?
O17 C16 N18 130.0(3) . . ?
O17 C16 C12 116.9(3) . . ?
N18 C16 C12 113.1(3) . . ?
N38 C39 C43 114.5(3) . . ?
N38 C39 C40 121.0(3) . . ?
C40 C39 C43 124.5(4) . . ?
N38 C37 C35 114.3(3) . . ?
N38 C37 C42 121.1(4) . . ?
C42 C37 C35 124.7(3) . . ?
N11 C10 C8 112.3(3) . . ?
N11 C10 C15 121.0(4) . . ?
C15 C10 C8 126.7(3) . . ?
N11 C12 C16 112.9(3) . . ?
N11 C12 C13 121.1(3) . . ?
C13 C12 C16 126.0(3) . . ?
N45 C46 C47 122.0(4) . . ?
N51 C46 N45 119.9(3) . . ?
N51 C46 C47 118.0(4) . . ?
O36 C35 N34 127.8(4) . . ?
O36 C35 C37 120.3(3) . . ?
N34 C35 C37 111.9(3) . . ?
C37 C42 H42 120.6 . . ?
C37 C42 C41 118.9(4) . . ?
C41 C42 H42 120.6 . . ?
O44 C43 N45 127.8(4) . . ?
O44 C43 C39 120.1(4) . . ?
N45 C43 C39 112.0(3) . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.9(4) . . ?
C41 C40 H40 120.6 . . ?
N7 C6 N1 115.2(3) . . ?
N7 C6 C5 127.9(3) . . ?
N1 C6 C5 116.5(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C10 C15 H15 120.7 . . ?
C10 C15 C14 118.7(4) . . ?
C14 C15 H15 120.7 . . ?
N34 C32 C31 121.6(4) . . ?
N27 C32 N34 120.0(4) . . ?
N27 C32 C31 118.1(4) . . ?
N18 C19 N24 114.2(4) . . ?
N18 C19 C20 129.1(4) . . ?
N24 C19 C20 116.7(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(4) . . ?
C48 C47 H47 119.6 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 119.0 . . ?
N51 C50 H50 119.4 . . ?
C49 C50 N51 121.3(4) . . ?
C49 C50 H50 119.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N24 C23 H23 119.4 . . ?
N24 C23 C22 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
N27 C33 H33A 109.5 . . ?
N27 C33 H33B 109.5 . . ?
N27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
N24 C25 H25A 109.5 . . ?
N24 C25 H25B 109.5 . . ?
N24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
N27 C28 H28 119.6 . . ?
C29 C28 N27 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?

_olex2_date_sample_data_collection 2019-02-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.226
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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_16ma141b_pm43
_database_code_depnum_ccdc_archive 'CCDC 2015883'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_date             2016-11-22T12:09:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C29 H32 F12 N10 O2 P2 Ru'
_chemical_formula_moiety         'C25 H26 N8 O2 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_weight         943.65

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4959(3)
_cell_length_b                   12.8519(4)
_cell_length_c                   13.2986(3)
_cell_angle_alpha                77.984(2)
_cell_angle_beta                 77.089(2)
_cell_angle_gamma                64.978(2)
_cell_volume                     1870.64(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24393
_cell_measurement_theta_min      1.798
_cell_measurement_theta_max      28.017

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.059
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             948

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Spherical absorption correction
 using equivalent radius and absorption coefficient.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.92994
_exptl_absorpt_correction_T_max  0.92994

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      123(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.017819
_diffrn_orient_matrix_ub_12      -0.0608571
_diffrn_orient_matrix_ub_13      0.0052174
_diffrn_orient_matrix_ub_21      -0.0438036
_diffrn_orient_matrix_ub_22      0.0028472
_diffrn_orient_matrix_ub_23      0.044863
_diffrn_orient_matrix_ub_31      -0.0422077
_diffrn_orient_matrix_ub_32      0.0077732
_diffrn_orient_matrix_ub_33      -0.0316987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_number            47400
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.928
_reflns_Friedel_coverage         0
_reflns_number_total             8603
_reflns_number_gt                7899
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.8225P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8603
_refine_ls_number_parameters     640
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.3021(2) 0.3127(2) 0.0407(2) 0.0347(6) Uani 1 1 d . . . . .
H1 H 0.293465 0.241099 0.050335 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2781(2) 0.3849(2) -0.0486(2) 0.0361(6) Uani 1 1 d . . . . .
H2 H 0.254506 0.363613 -0.101712 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2883(2) 0.4902(2) -0.06172(18) 0.0328(5) Uani 1 1 d . . . . .
H3 H 0.269028 0.54303 -0.12302 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3264(2) 0.5178(2) 0.01444(17) 0.0277(5) Uani 1 1 d . . . . .
H4 H 0.334756 0.589463 0.005427 0.033 Uiso 1 1 calc R U . . .
C5 C 0.35292(19) 0.4404(2) 0.10545(17) 0.0238(4) Uani 1 1 d . . . . .
C6 C 0.3552(2) 0.2623(2) 0.21486(19) 0.0317(5) Uani 1 1 d . . . . .
H6A H 0.440747 0.222726 0.219464 0.048 Uiso 1 1 calc R U . . .
H6B H 0.322251 0.20479 0.216927 0.048 Uiso 1 1 calc R U . . .
H6C H 0.314011 0.306842 0.273585 0.048 Uiso 1 1 calc R U . . .
C7 C 0.49674(19) 0.41056(18) 0.21146(16) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.52056(18) 0.46667(18) 0.28859(15) 0.0188(4) Uani 1 1 d . . . . .
C9 C 0.62748(19) 0.42811(19) 0.32612(16) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.691143 0.357567 0.30885 0.028 Uiso 1 1 calc R U . . .
C10 C 0.64021(19) 0.4942(2) 0.38946(17) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.713803 0.470111 0.414266 0.03 Uiso 1 1 calc R U . . .
C11 C 0.54549(19) 0.5955(2) 0.41654(16) 0.0242(4) Uani 1 1 d . . . . .
H11 H 0.553508 0.641698 0.459299 0.029 Uiso 1 1 calc R U . . .
C12 C 0.43888(18) 0.62779(18) 0.37986(15) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.32651(19) 0.73075(18) 0.40671(16) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.12909(19) 0.83856(19) 0.36951(16) 0.0222(4) Uani 1 1 d . . . . .
C15 C 0.0228(2) 0.8211(2) 0.4006(2) 0.0322(5) Uani 1 1 d . . . . .
H15 H 0.02556 0.744552 0.412657 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0855(2) 0.9128(2) 0.4138(2) 0.0375(6) Uani 1 1 d . . . . .
H16 H -0.157292 0.900276 0.436036 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0884(2) 1.0249(2) 0.39423(19) 0.0343(6) Uani 1 1 d . . . . .
H17 H -0.162259 1.089692 0.403378 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0153(2) 1.0400(2) 0.36199(18) 0.0301(5) Uani 1 1 d . . . . .
H18 H 0.013099 1.116417 0.348272 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2307(2) 0.9746(2) 0.3054(2) 0.0368(6) Uani 1 1 d . . . . .
H19A H 0.267828 0.975688 0.362522 0.055 Uiso 1 1 calc R U . . .
H19B H 0.20762 1.05031 0.262491 0.055 Uiso 1 1 calc R U . . .
H19C H 0.287802 0.914783 0.262581 0.055 Uiso 1 1 calc R U . . .
C20 C 0.0505(2) 0.6897(2) 0.15249(18) 0.0275(5) Uani 1 1 d . . . . .
C21 C -0.0480(3) 0.7139(3) 0.0973(2) 0.0488(8) Uani 1 1 d . . . . .
H21A H -0.018748 0.666944 0.039939 0.073 Uiso 1 1 calc R U . . .
H21B H -0.080479 0.796155 0.06958 0.073 Uiso 1 1 calc R U . . .
H21C H -0.110863 0.694742 0.145468 0.073 Uiso 1 1 calc R U . . .
C22 C 0.36038(19) 0.78640(19) 0.08200(17) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.3897(2) 0.8723(2) 0.0041(2) 0.0357(6) Uani 1 1 d . . . . .
H23A H 0.414391 0.84496 -0.064247 0.054 Uiso 1 1 calc R U . . .
H23B H 0.455187 0.884218 0.02231 0.054 Uiso 1 1 calc R U . . .
H23C H 0.319414 0.945642 0.001733 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1911(2) 0.4599(2) 0.44421(18) 0.0264(5) Uani 1 1 d . . . . .
C25 C 0.1504(3) 0.3863(3) 0.5291(2) 0.0435(7) Uani 1 1 d . . . . .
H25A H 0.086733 0.434687 0.577928 0.065 Uiso 1 1 calc R U . . .
H25B H 0.217445 0.333338 0.565499 0.065 Uiso 1 1 calc R U . . .
H25C H 0.119855 0.341408 0.500863 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9791(3) 0.0541(3) 0.1131(2) 0.0496(8) Uani 1 1 d . . . . .
C27 C 0.8525(3) 0.1236(4) 0.1225(3) 0.0658(10) Uani 1 1 d . . . . .
H27A H 0.833111 0.187921 0.161357 0.099 Uiso 1 1 calc R U . . .
H27B H 0.808558 0.075847 0.159535 0.099 Uiso 1 1 calc R U . . .
H27C H 0.829913 0.15443 0.05302 0.099 Uiso 1 1 calc R U . . .
C28 C 0.5653(3) 0.8694(3) 0.5688(2) 0.0522(8) Uani 1 1 d . . . . .
C29 C 0.4428(3) 0.8770(3) 0.5933(2) 0.0499(7) Uani 1 1 d . . . . .
H29A H 0.438433 0.813154 0.646837 0.075 Uiso 1 1 calc R U . . .
H29B H 0.417486 0.871921 0.530465 0.075 Uiso 1 1 calc R U . . .
H29C H 0.390134 0.950976 0.619037 0.075 Uiso 1 1 calc R U . . .
N1 N 0.33847(17) 0.34036(17) 0.11743(15) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.38667(15) 0.47037(15) 0.18483(13) 0.0193(3) Uani 1 1 d . . . . .
N3 N 0.42957(15) 0.56471(14) 0.31608(13) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.23730(15) 0.74559(15) 0.35537(14) 0.0202(3) Uani 1 1 d . . . . .
N5 N 0.12279(17) 0.94877(16) 0.34866(14) 0.0244(4) Uani 1 1 d . . . . .
N6 N 0.12818(16) 0.66859(15) 0.19493(14) 0.0214(4) Uani 1 1 d . . . . .
N7 N 0.33547(15) 0.72109(15) 0.14278(13) 0.0204(4) Uani 1 1 d . . . . .
N8 N 0.22139(15) 0.51737(15) 0.37877(13) 0.0184(3) Uani 1 1 d . . . . .
N9 N 1.0798(3) -0.0006(3) 0.1059(2) 0.0709(9) Uani 1 1 d . . . . .
N10 N 0.6636(3) 0.8607(3) 0.5508(3) 0.0708(9) Uani 1 1 d . . . . .
O1 O 0.57515(13) 0.32236(13) 0.17706(12) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.32002(14) 0.78928(14) 0.47185(12) 0.0280(3) Uani 1 1 d . . . . .
P1A P -0.01120(19) 0.3765(2) 0.24303(18) 0.0323(4) Uani 0.831(5) 1 d D U P A 1
F1A F 0.0151(3) 0.4113(3) 0.1224(2) 0.0909(12) Uani 0.831(5) 1 d D U P A 1
F2A F 0.1006(2) 0.25659(19) 0.2321(3) 0.0685(10) Uani 0.831(5) 1 d D U P A 1
F3A F -0.0920(2) 0.3151(2) 0.2291(4) 0.0809(12) Uani 0.831(5) 1 d D U P A 1
F4A F -0.0414(4) 0.3435(3) 0.3647(2) 0.0963(13) Uani 0.831(5) 1 d D U P A 1
F5A F -0.1241(3) 0.4963(3) 0.2510(3) 0.0444(8) Uani 0.831(5) 1 d D U P A 1
F6A F 0.0690(3) 0.4360(3) 0.2627(4) 0.0776(12) Uani 0.831(5) 1 d D U P A 1
P1B P -0.0045(12) 0.3702(11) 0.2618(10) 0.047(3) Uani 0.169(5) 1 d D U P A 2
F1B F 0.0319(19) 0.317(2) 0.1597(13) 0.120(6) Uani 0.169(5) 1 d D U P A 2
F2B F 0.0939(10) 0.2579(11) 0.3152(15) 0.074(4) Uani 0.169(5) 1 d D U P A 2
F3B F -0.0934(8) 0.3130(8) 0.3126(13) 0.053(3) Uani 0.169(5) 1 d D U P A 2
F4B F -0.0312(18) 0.4147(17) 0.3685(11) 0.103(5) Uani 0.169(5) 1 d D U P A 2
F5B F -0.1098(17) 0.4827(17) 0.2229(17) 0.072(6) Uani 0.169(5) 1 d D U P A 2
F6B F 0.0845(13) 0.4302(11) 0.2034(15) 0.071(5) Uani 0.169(5) 1 d D U P A 2
P2A P 0.5899(2) 0.8817(2) 0.2183(2) 0.0274(5) Uani 0.731(15) 1 d D U P B 1
F7A F 0.6547(5) 0.8657(6) 0.1008(3) 0.0332(9) Uani 0.731(15) 1 d D U P B 1
F8A F 0.6947(6) 0.7717(6) 0.2598(6) 0.0663(19) Uani 0.731(15) 1 d D U P B 1
F9A F 0.5206(5) 0.8039(5) 0.2120(4) 0.0379(9) Uani 0.731(15) 1 d D U P B 1
F10A F 0.5218(6) 0.9011(6) 0.3335(3) 0.0617(15) Uani 0.731(15) 1 d D U P B 1
F11A F 0.4807(3) 0.9932(3) 0.1731(4) 0.0539(11) Uani 0.731(15) 1 d D U P B 1
F12A F 0.6546(6) 0.9643(6) 0.2220(3) 0.0622(15) Uani 0.731(15) 1 d D U P B 1
P2B P 0.6122(13) 0.8711(9) 0.2321(9) 0.067(2) Uani 0.269(15) 1 d D U P B 2
F7B F 0.664(2) 0.8705(19) 0.1117(12) 0.067(5) Uani 0.269(15) 1 d D U P B 2
F8B F 0.7048(17) 0.7420(12) 0.2561(15) 0.048(3) Uani 0.269(15) 1 d D U P B 2
F9B F 0.5177(18) 0.823(2) 0.2173(17) 0.083(5) Uani 0.269(15) 1 d D U P B 2
F10B F 0.5621(17) 0.8693(14) 0.3515(10) 0.075(4) Uani 0.269(15) 1 d D U P B 2
F11B F 0.5193(18) 0.9998(8) 0.2084(12) 0.078(5) Uani 0.269(15) 1 d D U P B 2
F12B F 0.7112(18) 0.9119(15) 0.2434(11) 0.078(3) Uani 0.269(15) 1 d D U P B 2
Ru1 Ru 0.27983(2) 0.61788(2) 0.25942(2) 0.01642(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.351(4) . ?
C1 N1 1.368(3) . ?
C1 H1 0.95 . ?
C2 C3 1.384(4) . ?
C2 H2 0.95 . ?
C3 C4 1.374(3) . ?
C3 H3 0.95 . ?
C4 C5 1.402(3) . ?
C4 H4 0.95 . ?
C5 N1 1.344(3) . ?
C5 N2 1.395(3) . ?
C6 N1 1.460(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 O1 1.237(3) . ?
C7 N2 1.348(3) . ?
C7 C8 1.512(3) . ?
C8 N3 1.345(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.95 . ?
C10 C11 1.388(3) . ?
C10 H10 0.95 . ?
C11 C12 1.387(3) . ?
C11 H11 0.95 . ?
C12 N3 1.342(3) . ?
C12 C13 1.500(3) . ?
C13 O2 1.229(3) . ?
C13 N4 1.361(3) . ?
C14 N5 1.357(3) . ?
C14 N4 1.380(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.372(3) . ?
C15 H15 0.95 . ?
C16 C17 1.395(4) . ?
C16 H16 0.95 . ?
C17 C18 1.353(4) . ?
C17 H17 0.95 . ?
C18 N5 1.364(3) . ?
C18 H18 0.95 . ?
C19 N5 1.487(3) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 N6 1.137(3) . ?
C20 C21 1.461(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N7 1.132(3) . ?
C22 C23 1.458(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N8 1.126(3) . ?
C24 C25 1.461(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N9 1.146(4) . ?
C26 C27 1.442(4) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N10 1.159(4) . ?
C28 C29 1.456(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
N2 Ru1 2.1001(17) . ?
N3 Ru1 1.9672(17) . ?
N4 Ru1 2.1062(17) . ?
N6 Ru1 2.0494(18) . ?
N7 Ru1 2.0225(18) . ?
N8 Ru1 2.0365(17) . ?
P1A F1A 1.572(3) . ?
P1A F3A 1.580(3) . ?
P1A F6A 1.583(3) . ?
P1A F4A 1.586(3) . ?
P1A F2A 1.591(3) . ?
P1A F5A 1.592(3) . ?
P1B F1B 1.537(14) . ?
P1B F3B 1.544(13) . ?
P1B F4B 1.554(14) . ?
P1B F5B 1.573(14) . ?
P1B F6B 1.589(13) . ?
P1B F2B 1.600(13) . ?
P2A F8A 1.566(5) . ?
P2A F10A 1.590(4) . ?
P2A F12A 1.596(3) . ?
P2A F9A 1.600(3) . ?
P2A F7A 1.603(4) . ?
P2A F11A 1.621(4) . ?
P2B F10B 1.571(12) . ?
P2B F12B 1.579(11) . ?
P2B F11B 1.582(11) . ?
P2B F8B 1.586(12) . ?
P2B F7B 1.587(12) . ?
P2B F9B 1.609(12) . ?

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 N1 121.4(2) . . ?
C2 C1 H1 119.3 . . ?
N1 C1 H1 119.3 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
N1 C5 N2 120.8(2) . . ?
N1 C5 C4 119.0(2) . . ?
N2 C5 C4 120.1(2) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 N2 127.07(19) . . ?
O1 C7 C8 120.71(19) . . ?
N2 C7 C8 112.16(17) . . ?
N3 C8 C9 120.17(19) . . ?
N3 C8 C7 114.55(17) . . ?
C9 C8 C7 125.19(19) . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.05(19) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N3 C12 C11 120.44(19) . . ?
N3 C12 C13 114.44(17) . . ?
C11 C12 C13 125.12(19) . . ?
O2 C13 N4 126.5(2) . . ?
O2 C13 C12 120.74(19) . . ?
N4 C13 C12 112.71(17) . . ?
N5 C14 N4 120.98(19) . . ?
N5 C14 C15 118.5(2) . . ?
N4 C14 C15 120.4(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 N5 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
N5 C18 H18 119.1 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 178.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 178.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 C25 179.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 C27 179.5(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 178.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 N1 C1 120.6(2) . . ?
C5 N1 C6 120.50(19) . . ?
C1 N1 C6 118.8(2) . . ?
C7 N2 C5 120.75(18) . . ?
C7 N2 Ru1 115.63(13) . . ?
C5 N2 Ru1 123.34(14) . . ?
C12 N3 C8 121.76(18) . . ?
C12 N3 Ru1 119.29(14) . . ?
C8 N3 Ru1 118.94(13) . . ?
C13 N4 C14 119.75(17) . . ?
C13 N4 Ru1 114.79(13) . . ?
C14 N4 Ru1 125.46(14) . . ?
C14 N5 C18 120.5(2) . . ?
C14 N5 C19 121.61(19) . . ?
C18 N5 C19 117.8(2) . . ?
C20 N6 Ru1 173.53(19) . . ?
C22 N7 Ru1 174.23(18) . . ?
C24 N8 Ru1 178.62(19) . . ?
F1A P1A F3A 92.1(3) . . ?
F1A P1A F6A 90.6(2) . . ?
F3A P1A F6A 177.3(3) . . ?
F1A P1A F4A 178.5(3) . . ?
F3A P1A F4A 87.2(2) . . ?
F6A P1A F4A 90.2(3) . . ?
F1A P1A F2A 89.0(2) . . ?
F3A P1A F2A 88.09(18) . . ?
F6A P1A F2A 91.7(2) . . ?
F4A P1A F2A 92.3(2) . . ?
F1A P1A F5A 89.74(19) . . ?
F3A P1A F5A 90.9(2) . . ?
F6A P1A F5A 89.3(2) . . ?
F4A P1A F5A 88.9(2) . . ?
F2A P1A F5A 178.4(3) . . ?
F1B P1B F3B 95.4(12) . . ?
F1B P1B F4B 174.9(14) . . ?
F3B P1B F4B 85.1(10) . . ?
F1B P1B F5B 95.0(13) . . ?
F3B P1B F5B 90.2(11) . . ?
F4B P1B F5B 90.1(12) . . ?
F1B P1B F6B 82.0(11) . . ?
F3B P1B F6B 176.7(13) . . ?
F4B P1B F6B 97.6(12) . . ?
F5B P1B F6B 88.0(12) . . ?
F1B P1B F2B 91.1(12) . . ?
F3B P1B F2B 86.1(8) . . ?
F4B P1B F2B 83.8(10) . . ?
F5B P1B F2B 173.1(13) . . ?
F6B P1B F2B 96.0(10) . . ?
F8A P2A F10A 91.2(3) . . ?
F8A P2A F12A 92.0(3) . . ?
F10A P2A F12A 90.8(2) . . ?
F8A P2A F9A 90.5(3) . . ?
F10A P2A F9A 89.5(2) . . ?
F12A P2A F9A 177.4(3) . . ?
F8A P2A F7A 90.7(4) . . ?
F10A P2A F7A 178.1(4) . . ?
F12A P2A F7A 89.3(2) . . ?
F9A P2A F7A 90.3(3) . . ?
F8A P2A F11A 178.2(3) . . ?
F10A P2A F11A 89.8(2) . . ?
F12A P2A F11A 89.5(2) . . ?
F9A P2A F11A 87.9(2) . . ?
F7A P2A F11A 88.3(3) . . ?
F10B P2B F12B 92.5(9) . . ?
F10B P2B F11B 91.3(8) . . ?
F12B P2B F11B 92.7(8) . . ?
F10B P2B F8B 88.5(9) . . ?
F12B P2B F8B 87.5(9) . . ?
F11B P2B F8B 179.7(12) . . ?
F10B P2B F7B 179.0(12) . . ?
F12B P2B F7B 87.7(9) . . ?
F11B P2B F7B 89.6(10) . . ?
F8B P2B F7B 90.6(10) . . ?
F10B P2B F9B 89.5(10) . . ?
F12B P2B F9B 176.5(11) . . ?
F11B P2B F9B 90.1(9) . . ?
F8B P2B F9B 89.6(11) . . ?
F7B P2B F9B 90.2(10) . . ?
N3 Ru1 N7 90.40(7) . . ?
N3 Ru1 N8 89.82(7) . . ?
N7 Ru1 N8 178.60(7) . . ?
N3 Ru1 N6 177.33(7) . . ?
N7 Ru1 N6 88.87(7) . . ?
N8 Ru1 N6 90.98(7) . . ?
N3 Ru1 N2 78.64(7) . . ?
N7 Ru1 N2 91.82(7) . . ?
N8 Ru1 N2 89.58(7) . . ?
N6 Ru1 N2 98.81(7) . . ?
N3 Ru1 N4 78.61(7) . . ?
N7 Ru1 N4 87.07(7) . . ?
N8 Ru1 N4 91.61(7) . . ?
N6 Ru1 N4 103.91(7) . . ?
N2 Ru1 N4 157.22(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
N1 C1 C2 C3 -1.3(4) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C3 C4 C5 N2 -177.2(2) . . . . ?
O1 C7 C8 N3 177.21(19) . . . . ?
N2 C7 C8 N3 -0.3(3) . . . . ?
O1 C7 C8 C9 0.7(3) . . . . ?
N2 C7 C8 C9 -176.75(19) . . . . ?
N3 C8 C9 C10 -2.1(3) . . . . ?
C7 C8 C9 C10 174.2(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 N3 -2.7(3) . . . . ?
C10 C11 C12 C13 176.5(2) . . . . ?
N3 C12 C13 O2 173.26(19) . . . . ?
C11 C12 C13 O2 -6.0(3) . . . . ?
N3 C12 C13 N4 -4.1(3) . . . . ?
C11 C12 C13 N4 176.7(2) . . . . ?
N5 C14 C15 C16 -2.6(4) . . . . ?
N4 C14 C15 C16 -179.3(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 N5 -0.4(4) . . . . ?
N2 C5 N1 C1 178.1(2) . . . . ?
C4 C5 N1 C1 2.1(3) . . . . ?
N2 C5 N1 C6 1.4(3) . . . . ?
C4 C5 N1 C6 -174.7(2) . . . . ?
C2 C1 N1 C5 -0.9(4) . . . . ?
C2 C1 N1 C6 175.9(2) . . . . ?
O1 C7 N2 C5 -4.9(3) . . . . ?
C8 C7 N2 C5 172.33(18) . . . . ?
O1 C7 N2 Ru1 -179.09(17) . . . . ?
C8 C7 N2 Ru1 -1.8(2) . . . . ?
N1 C5 N2 C7 68.3(3) . . . . ?
C4 C5 N2 C7 -115.7(2) . . . . ?
N1 C5 N2 Ru1 -118.03(19) . . . . ?
C4 C5 N2 Ru1 58.0(3) . . . . ?
C11 C12 N3 C8 2.5(3) . . . . ?
C13 C12 N3 C8 -176.79(18) . . . . ?
C11 C12 N3 Ru1 -176.63(15) . . . . ?
C13 C12 N3 Ru1 4.1(2) . . . . ?
C9 C8 N3 C12 0.0(3) . . . . ?
C7 C8 N3 C12 -176.68(17) . . . . ?
C9 C8 N3 Ru1 179.10(15) . . . . ?
C7 C8 N3 Ru1 2.4(2) . . . . ?
O2 C13 N4 C14 4.6(3) . . . . ?
C12 C13 N4 C14 -178.21(18) . . . . ?
O2 C13 N4 Ru1 -174.83(18) . . . . ?
C12 C13 N4 Ru1 2.4(2) . . . . ?
N5 C14 N4 C13 57.9(3) . . . . ?
C15 C14 N4 C13 -125.4(2) . . . . ?
N5 C14 N4 Ru1 -122.71(19) . . . . ?
C15 C14 N4 Ru1 53.9(3) . . . . ?
N4 C14 N5 C18 179.39(19) . . . . ?
C15 C14 N5 C18 2.7(3) . . . . ?
N4 C14 N5 C19 2.8(3) . . . . ?
C15 C14 N5 C19 -173.9(2) . . . . ?
C17 C18 N5 C14 -1.3(3) . . . . ?
C17 C18 N5 C19 175.5(2) . . . . ?

####################################################################### 
# 
# 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_17MA133_PM107-H2O
_database_code_depnum_ccdc_archive 'CCDC 2015876'
loop_
_audit_author_name
_audit_author_address
'Juerg Hauser'
;University Bern
Switzerland
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Co N10 O4, 3(F6 P), 2(H2 O)'
_chemical_formula_sum            'C38 H38 Co F18 N10 O6 P3'
_chemical_formula_weight         1224.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H34Co1F12N10O4P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   13.05781(13)
_cell_length_b                   14.7905(2)
_cell_length_c                   24.4665(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3165(10)
_cell_angle_gamma                90
_cell_volume                     4662.91(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13124
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.4710
_cell_measurement_theta_min      1.6780
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.049
_diffrn_reflns_theta_min         1.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  58.00   1.00   32.50    --  -23.50  70.00  97.00  121
  2  ω     35.00 122.00   1.00   32.50    --   27.42 178.00-150.00   87
  3  ω    -10.00 103.00   1.00   32.50    --   27.42  57.00 -60.00  113
  4  ω    -49.00  65.00   1.00   32.50    --   27.42 -57.00   0.00  114
  5  ω     35.00 122.00   1.00   32.50    --   27.42 178.00 -90.00   87
  6  ω    -44.00  25.00   1.00   32.50    --   27.42 -70.00 -33.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0241485000
_diffrn_orient_matrix_UB_12      -0.0323790000
_diffrn_orient_matrix_UB_13      0.0151070000
_diffrn_orient_matrix_UB_21      0.0490119000
_diffrn_orient_matrix_UB_22      -0.0199381000
_diffrn_orient_matrix_UB_23      0.0095950000
_diffrn_orient_matrix_UB_31      0.0067004000
_diffrn_orient_matrix_UB_32      0.0292183000
_diffrn_orient_matrix_UB_33      0.0232977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7551
_reflns_number_total             10068
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10068
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.105
_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)+(0.0813P)²+5.2501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2WA-O43
 1.97 with sigma of 0.02
 H2WB-O35_$1
 2.11 with sigma of 0.02
 H2WA-H2WB
 1.44 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C14(H14), C30(H30), C7(H7), C13(H13), C37(H37), C4(H4), C38(H38),
 C01F(H01F), C28(H28), C01I(H01I), C29(H29), C3(H3), C01P(H01P), C5(H5),
 C25(H25), C01U(H01U), C21(H21), C12(H12), C39(H39), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C0AA(H0AA,H0AB,H0AC), C26(H26A,H26B,H26C), C1(H1A,H1B,
 H1C)
;
_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
Co1 Co 0.25329(3) 0.19091(3) 0.39094(2) 0.01717(12) Uani 1 1 d . . . . .
P2 P 0.18750(7) 0.04628(7) 0.63645(4) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.22274(8) 0.62049(7) 0.47234(4) 0.0329(2) Uani 1 1 d . . . . .
P3 P 0.70953(8) 0.37679(8) 0.27222(4) 0.0396(3) Uani 1 1 d . . . . .
F12 F 0.1417(2) 0.1288(2) 0.66714(12) 0.0659(8) Uani 1 1 d . . . . .
N8 N 0.2656(2) 0.32080(18) 0.37488(11) 0.0192(5) Uani 1 1 d . . . . .
N33 N 0.23114(19) 0.16607(19) 0.31088(11) 0.0202(6) Uani 1 1 d . . . . .
O35 O 0.09887(18) 0.16346(18) 0.23524(9) 0.0294(6) Uani 1 1 d D . . . .
F7 F 0.1644(3) 0.1002(2) 0.58065(11) 0.0701(9) Uani 1 1 d . . . . .
F5 F 0.2595(2) 0.7172(2) 0.45543(14) 0.0708(9) Uani 1 1 d . . . . .
O43 O 0.09924(18) 0.25724(17) 0.51497(9) 0.0281(5) Uani 1 1 d D . . . .
C31 C 0.3112(2) 0.1699(2) 0.27867(12) 0.0211(7) Uani 1 1 d . . . . .
F6 F 0.18420(19) 0.52265(16) 0.48899(10) 0.0454(6) Uani 1 1 d . . . . .
N27 N 0.4743(2) 0.1134(2) 0.26309(12) 0.0280(7) Uani 1 1 d . . . . .
F1 F 0.1883(2) 0.5970(2) 0.40837(10) 0.0590(7) Uani 1 1 d . . . . .
N00G N 0.2317(2) 0.21748(19) 0.46696(10) 0.0206(6) Uani 1 1 d . . . . .
N00H N 0.3957(2) 0.3617(2) 0.56713(12) 0.0307(7) Uani 1 1 d . . . . .
O10 O 0.39028(19) 0.42486(17) 0.35823(12) 0.0360(6) Uani 1 1 d . . . . .
F3 F 0.2509(3) 0.6420(2) 0.53678(11) 0.0687(9) Uani 1 1 d . . . . .
F13 F 0.6446(3) 0.3763(3) 0.21214(12) 0.0910(12) Uani 1 1 d . . . . .
F11 F 0.2309(2) -0.03745(18) 0.60682(11) 0.0547(7) Uani 1 1 d . . . . .
F15 F 0.7734(4) 0.3794(3) 0.33208(16) 0.1109(16) Uani 1 1 d . . . . .
F17 F 0.6634(3) 0.2868(3) 0.28911(16) 0.1006(14) Uani 1 1 d . . . . .
C32 C 0.3895(2) 0.1063(2) 0.28757(13) 0.0246(7) Uani 1 1 d . . . . .
H32 H 0.3835 0.0576 0.3109 0.029 Uiso 1 1 calc R . . . .
F2 F 0.1088(2) 0.6579(2) 0.47307(13) 0.0617(8) Uani 1 1 d . . . . .
F9 F 0.2058(2) -0.0116(2) 0.69233(10) 0.0624(8) Uani 1 1 d . . . . .
O1W O 0.3308(2) 0.6015(2) 0.33007(12) 0.0416(7) Uani 1 1 d . . . . .
H1WA H 0.3419 0.5469 0.3401 0.062 Uiso 1 1 d G . . . .
H1WB H 0.2868 0.6204 0.3495 0.062 Uiso 1 1 d G . . . .
N19 N 0.2852(2) 0.06457(19) 0.40980(11) 0.0208(6) Uani 1 1 d . . . . .
C14 C 0.5601(3) 0.1271(3) 0.42212(16) 0.0312(8) Uani 1 1 d . . . . .
H14 H 0.5996 0.0761 0.4334 0.037 Uiso 1 1 calc R . . . .
F8 F 0.0728(2) 0.00473(19) 0.62414(14) 0.0654(8) Uani 1 1 d . . . . .
O18 O 0.42508(19) -0.03100(18) 0.43675(12) 0.0362(6) Uani 1 1 d . . . . .
F14 F 0.6264(4) 0.4356(4) 0.29170(16) 0.144(2) Uani 1 1 d . . . . .
C30 C 0.3202(3) 0.2384(3) 0.24099(14) 0.0278(8) Uani 1 1 d . . . . .
H30 H 0.2673 0.2807 0.2326 0.033 Uiso 1 1 calc R . . . .
N22 N 0.1159(2) -0.1350(2) 0.38995(12) 0.0269(6) Uani 1 1 d . . . . .
F4 F 0.3345(2) 0.5819(3) 0.47200(15) 0.0840(11) Uani 1 1 d . . . . .
C17 C 0.3870(2) 0.0425(2) 0.42182(13) 0.0238(7) Uani 1 1 d . . . . .
N2 N 0.0279(2) 0.4514(2) 0.37670(12) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.1317(2) 0.1674(2) 0.28524(13) 0.0222(7) Uani 1 1 d . . . . .
C36 C 0.0590(2) 0.1780(2) 0.32695(13) 0.0215(7) Uani 1 1 d . . . . .
C014 C 0.3125(2) 0.2459(2) 0.50955(12) 0.0212(7) Uani 1 1 d . . . . .
C7 C 0.1132(2) 0.4011(2) 0.39295(13) 0.0209(7) Uani 1 1 d . . . . .
H7 H 0.1266 0.3795 0.4291 0.025 Uiso 1 1 calc R . . . .
F10 F 0.2997(2) 0.0864(2) 0.65091(17) 0.0819(11) Uani 1 1 d . . . . .
O2W O 0.1755(3) 0.3448(2) 0.62423(14) 0.0562(8) Uani 1 1 d . . . . .
H2WA H 0.1495 0.3070 0.5946 0.084 Uiso 1 1 d DG . . . .
C6 C 0.1816(2) 0.3807(2) 0.35694(13) 0.0204(6) Uani 1 1 d . . . . .
C019 C 0.3912(4) 0.4534(3) 0.5908(2) 0.0530(13) Uani 1 1 d . . . . .
H01A H 0.3647 0.4952 0.5619 0.079 Uiso 1 1 calc GR . . . .
H01B H 0.4597 0.4717 0.6076 0.079 Uiso 1 1 calc GR . . . .
H01C H 0.3464 0.4529 0.6183 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.6072(3) 0.2070(3) 0.41212(17) 0.0363(9) Uani 1 1 d . . . . .
H13 H 0.6792 0.2102 0.4165 0.044 Uiso 1 1 calc R . . . .
C37 C -0.0477(2) 0.1849(2) 0.31558(14) 0.0263(7) Uani 1 1 d . . . . .
H37 H -0.0830 0.1771 0.2797 0.032 Uiso 1 1 calc R . . . .
C4 C 0.0745(3) 0.4706(3) 0.28892(15) 0.0344(9) Uani 1 1 d . . . . .
H4 H 0.0616 0.4958 0.2537 0.041 Uiso 1 1 calc R . . . .
F18 F 0.7639(3) 0.4631(3) 0.2512(2) 0.1209(17) Uani 1 1 d . . . . .
C38 C -0.1011(3) 0.2037(2) 0.35899(16) 0.0293(8) Uani 1 1 d . . . . .
H38 H -0.1731 0.2078 0.3523 0.035 Uiso 1 1 calc R . . . .
C01F C 0.3146(3) 0.3326(3) 0.52989(14) 0.0277(7) Uani 1 1 d . . . . .
H01F H 0.2596 0.3716 0.5179 0.033 Uiso 1 1 calc R . . . .
C0AA C 0.0857(3) -0.2057(3) 0.34748(18) 0.0427(10) Uani 1 1 d . . . . .
H0AA H 0.0318 -0.1829 0.3195 0.064 Uiso 1 1 calc GR . . . .
H0AB H 0.0607 -0.2580 0.3646 0.064 Uiso 1 1 calc GR . . . .
H0AC H 0.1448 -0.2221 0.3309 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.4846(3) 0.1816(3) 0.22790(15) 0.0320(8) Uani 1 1 d . . . . .
H28 H 0.5443 0.1862 0.2119 0.038 Uiso 1 1 calc R . . . .
C01I C 0.4779(3) 0.3085(3) 0.58442(14) 0.0314(8) Uani 1 1 d . . . . .
H01I H 0.5346 0.3311 0.6084 0.038 Uiso 1 1 calc R . . . .
C29 C 0.4073(3) 0.2438(3) 0.21587(15) 0.0331(8) Uani 1 1 d . . . . .
H29 H 0.4133 0.2899 0.1907 0.040 Uiso 1 1 calc R . . . .
C3 C 0.0068(3) 0.4860(3) 0.32548(15) 0.0323(8) Uani 1 1 d . . . . .
H3 H -0.0529 0.5201 0.3148 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4407(2) 0.2767(2) 0.39015(13) 0.0230(7) Uani 1 1 d . . . . .
C42 C 0.1322(2) 0.2287(2) 0.47372(13) 0.0206(6) Uani 1 1 d . . . . .
C15 C 0.4531(2) 0.1237(2) 0.41523(13) 0.0226(7) Uani 1 1 d . . . . .
F16 F 0.7988(4) 0.3233(4) 0.2531(2) 0.165(3) Uani 1 1 d . . . . .
C01P C 0.3940(3) 0.1886(2) 0.53010(14) 0.0270(7) Uani 1 1 d . . . . .
H01P H 0.3920 0.1283 0.5192 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3627(2) 0.3502(2) 0.37248(13) 0.0227(7) Uani 1 1 d . . . . .
C40 C 0.0596(2) 0.2072(2) 0.42125(13) 0.0208(7) Uani 1 1 d . . . . .
C5 C 0.1614(3) 0.4179(2) 0.30418(14) 0.0283(8) Uani 1 1 d . . . . .
H5 H 0.2065 0.4072 0.2791 0.034 Uiso 1 1 calc R . . . .
C25 C 0.1735(3) -0.0059(3) 0.46852(15) 0.0303(8) Uani 1 1 d . . . . .
H25 H 0.1932 0.0376 0.4956 0.036 Uiso 1 1 calc R . . . .
C01U C 0.4777(3) 0.2208(3) 0.56660(15) 0.0317(8) Uani 1 1 d . . . . .
H01U H 0.5337 0.1831 0.5790 0.038 Uiso 1 1 calc R . . . .
C21 C 0.1826(2) -0.0695(2) 0.38027(14) 0.0247(7) Uani 1 1 d . . . . .
H21 H 0.2081 -0.0688 0.3469 0.030 Uiso 1 1 calc R . . . .
C26 C 0.5579(3) 0.0452(3) 0.27536(17) 0.0440(11) Uani 1 1 d . . . . .
H26A H 0.5517 0.0146 0.3093 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.6241 0.0746 0.2790 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.5520 0.0020 0.2457 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.5478(3) 0.2837(3) 0.39544(16) 0.0319(8) Uani 1 1 d . . . . .
H12 H 0.5791 0.3378 0.3881 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2133(2) -0.0035(2) 0.41937(13) 0.0213(7) Uani 1 1 d . . . . .
C39 C -0.0477(2) 0.2165(2) 0.41233(15) 0.0257(7) Uani 1 1 d . . . . .
H39 H -0.0829 0.2308 0.4413 0.031 Uiso 1 1 calc R . . . .
C23 C 0.0766(3) -0.1375(3) 0.43720(15) 0.0304(8) Uani 1 1 d . . . . .
H23 H 0.0302 -0.1829 0.4430 0.037 Uiso 1 1 calc R . . . .
C1 C -0.0430(3) 0.4700(3) 0.41713(16) 0.0338(8) Uani 1 1 d . . . . .
H1A H -0.0236 0.4332 0.4495 0.051 Uiso 1 1 calc GR . . . .
H1B H -0.1130 0.4561 0.4006 0.051 Uiso 1 1 calc GR . . . .
H1C H -0.0383 0.5326 0.4275 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.1048(3) -0.0729(3) 0.47701(15) 0.0324(8) Uani 1 1 d . . . . .
H24 H 0.0775 -0.0745 0.5098 0.039 Uiso 1 1 calc R . . . .
N41 N 0.10907(19) 0.18720(18) 0.37911(11) 0.0186(5) Uani 1 1 d . . . . .
N16 N 0.39753(19) 0.19823(18) 0.40057(10) 0.0194(6) Uani 1 1 d . . . . .
H2WB H 0.144(6) 0.323(5) 0.6539(14) 0.13(3) 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
Co1 N8 1.973(3) . ?
Co1 N33 1.968(3) . ?
Co1 N00G 1.965(3) . ?
Co1 N19 1.954(3) . ?
Co1 N41 1.859(3) . ?
Co1 N16 1.863(3) . ?
P2 F12 1.599(3) . ?
P2 F7 1.567(3) . ?
P2 F11 1.586(3) . ?
P2 F9 1.598(3) . ?
P2 F8 1.602(3) . ?
P2 F10 1.567(3) . ?
P1 F5 1.585(3) . ?
P1 F6 1.606(3) . ?
P1 F1 1.595(3) . ?
P1 F3 1.592(3) . ?
P1 F2 1.591(3) . ?
P1 F4 1.568(3) . ?
P3 F13 1.574(3) . ?
P3 F15 1.564(3) . ?
P3 F17 1.545(3) . ?
P3 F14 1.526(4) . ?
P3 F18 1.587(4) . ?
P3 F16 1.542(4) . ?
N8 C6 1.424(4) . ?
N8 C9 1.351(4) . ?
N33 C31 1.408(4) . ?
N33 C34 1.347(4) . ?
O35 C34 1.230(4) . ?
O43 C42 1.234(4) . ?
C31 C32 1.381(5) . ?
C31 C30 1.387(5) . ?
N27 C32 1.346(4) . ?
N27 C28 1.347(5) . ?
N27 C26 1.481(5) . ?
N00G C014 1.421(4) . ?
N00G C42 1.346(4) . ?
N00H C019 1.480(5) . ?
N00H C01F 1.351(4) . ?
N00H C01I 1.343(5) . ?
O10 C9 1.229(4) . ?
C32 H32 0.9300 . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8492 . ?
N19 C17 1.353(4) . ?
N19 C20 1.422(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.373(5) . ?
C14 C15 1.381(4) . ?
O18 C17 1.226(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(5) . ?
N22 C0AA 1.482(5) . ?
N22 C21 1.348(4) . ?
N22 C23 1.340(5) . ?
C17 C15 1.503(5) . ?
N2 C7 1.346(4) . ?
N2 C3 1.341(4) . ?
N2 C1 1.486(4) . ?
C34 C36 1.511(4) . ?
C36 C37 1.379(4) . ?
C36 N41 1.344(4) . ?
C014 C01F 1.374(5) . ?
C014 C01P 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(4) . ?
O2W H2WA 0.9345 . ?
O2W H2WB 0.95(4) . ?
C6 C5 1.388(5) . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.397(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(5) . ?
C4 C5 1.376(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C01F H01F 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.362(5) . ?
C01I H01I 0.9300 . ?
C01I C01U 1.369(5) . ?
C29 H29 0.9300 . ?
C3 H3 0.9300 . ?
C11 C9 1.505(5) . ?
C11 C12 1.386(4) . ?
C11 N16 1.333(4) . ?
C42 C40 1.501(4) . ?
C15 N16 1.336(4) . ?
C01P H01P 0.9300 . ?
C01P C01U 1.380(5) . ?
C40 C39 1.390(4) . ?
C40 N41 1.335(4) . ?
C5 H5 0.9300 . ?
C25 H25 0.9300 . ?
C25 C20 1.386(5) . ?
C25 C24 1.375(5) . ?
C01U H01U 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.380(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12 0.9300 . ?
C39 H39 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.372(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C24 H24 0.9300 . ?

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
N33 Co1 N8 89.26(11) . . ?
N00G Co1 N8 91.29(11) . . ?
N00G Co1 N33 163.52(11) . . ?
N19 Co1 N8 163.19(11) . . ?
N19 Co1 N33 92.75(11) . . ?
N19 Co1 N00G 91.47(11) . . ?
N41 Co1 N8 96.38(11) . . ?
N41 Co1 N33 81.82(11) . . ?
N41 Co1 N00G 81.75(11) . . ?
N41 Co1 N19 100.42(11) . . ?
N41 Co1 N16 177.66(12) . . ?
N16 Co1 N8 81.66(11) . . ?
N16 Co1 N33 96.85(11) . . ?
N16 Co1 N00G 99.52(11) . . ?
N16 Co1 N19 81.53(11) . . ?
F12 P2 F8 88.37(16) . . ?
F7 P2 F12 89.26(17) . . ?
F7 P2 F11 91.82(16) . . ?
F7 P2 F9 177.10(19) . . ?
F7 P2 F8 89.40(18) . . ?
F11 P2 F12 178.36(18) . . ?
F11 P2 F9 87.56(15) . . ?
F11 P2 F8 90.40(16) . . ?
F9 P2 F12 91.31(17) . . ?
F9 P2 F8 87.77(16) . . ?
F10 P2 F12 90.69(18) . . ?
F10 P2 F7 92.6(2) . . ?
F10 P2 F11 90.50(17) . . ?
F10 P2 F9 90.27(18) . . ?
F10 P2 F8 177.8(2) . . ?
F5 P1 F6 179.30(17) . . ?
F5 P1 F1 89.41(17) . . ?
F5 P1 F3 92.69(17) . . ?
F5 P1 F2 90.68(17) . . ?
F1 P1 F6 90.14(15) . . ?
F3 P1 F6 87.74(15) . . ?
F3 P1 F1 176.79(17) . . ?
F2 P1 F6 88.78(15) . . ?
F2 P1 F1 88.36(16) . . ?
F2 P1 F3 89.18(18) . . ?
F4 P1 F5 90.32(18) . . ?
F4 P1 F6 90.22(17) . . ?
F4 P1 F1 91.74(19) . . ?
F4 P1 F3 90.7(2) . . ?
F4 P1 F2 179.00(19) . . ?
F13 P3 F18 84.4(2) . . ?
F15 P3 F13 178.8(2) . . ?
F15 P3 F18 94.9(2) . . ?
F17 P3 F13 94.1(2) . . ?
F17 P3 F15 86.7(2) . . ?
F17 P3 F18 174.1(3) . . ?
F14 P3 F13 89.5(2) . . ?
F14 P3 F15 89.5(3) . . ?
F14 P3 F17 94.5(3) . . ?
F14 P3 F18 91.2(3) . . ?
F14 P3 F16 175.9(4) . . ?
F16 P3 F13 92.0(3) . . ?
F16 P3 F15 88.9(3) . . ?
F16 P3 F17 89.2(3) . . ?
F16 P3 F18 85.1(3) . . ?
C6 N8 Co1 125.7(2) . . ?
C9 N8 Co1 115.5(2) . . ?
C9 N8 C6 117.9(3) . . ?
C31 N33 Co1 123.1(2) . . ?
C34 N33 Co1 115.9(2) . . ?
C34 N33 C31 119.0(3) . . ?
C32 C31 N33 118.8(3) . . ?
C32 C31 C30 117.5(3) . . ?
C30 C31 N33 123.5(3) . . ?
C32 N27 C28 121.1(3) . . ?
C32 N27 C26 119.3(3) . . ?
C28 N27 C26 119.6(3) . . ?
C014 N00G Co1 123.4(2) . . ?
C42 N00G Co1 115.5(2) . . ?
C42 N00G C014 119.3(3) . . ?
C01F N00H C019 118.7(3) . . ?
C01I N00H C019 119.6(3) . . ?
C01I N00H C01F 121.6(3) . . ?
C31 C32 H32 119.4 . . ?
N27 C32 C31 121.2(3) . . ?
N27 C32 H32 119.4 . . ?
H1WA O1W H1WB 104.5 . . ?
C17 N19 Co1 116.5(2) . . ?
C17 N19 C20 116.4(3) . . ?
C20 N19 Co1 126.5(2) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C21 N22 C0AA 119.4(3) . . ?
C23 N22 C0AA 119.3(3) . . ?
C23 N22 C21 121.4(3) . . ?
N19 C17 C15 110.2(3) . . ?
O18 C17 N19 127.9(3) . . ?
O18 C17 C15 121.9(3) . . ?
C7 N2 C1 118.8(3) . . ?
C3 N2 C7 121.5(3) . . ?
C3 N2 C1 119.7(3) . . ?
N33 C34 C36 110.5(3) . . ?
O35 C34 N33 128.1(3) . . ?
O35 C34 C36 121.3(3) . . ?
C37 C36 C34 126.6(3) . . ?
N41 C36 C34 112.9(3) . . ?
N41 C36 C37 120.3(3) . . ?
C01F C014 N00G 120.7(3) . . ?
C01F C014 C01P 118.0(3) . . ?
C01P C014 N00G 121.2(3) . . ?
N2 C7 H7 119.3 . . ?
N2 C7 C6 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
H2WA O2W H2WB 103.9 . . ?
C7 C6 N8 118.9(3) . . ?
C7 C6 C5 117.4(3) . . ?
C5 C6 N8 123.7(3) . . ?
N00H C019 H01A 109.5 . . ?
N00H C019 H01B 109.5 . . ?
N00H C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.4(3) . . ?
C38 C37 H37 120.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
N00H C01F C014 120.6(3) . . ?
N00H C01F H01F 119.7 . . ?
C014 C01F H01F 119.7 . . ?
N22 C0AA H0AA 109.5 . . ?
N22 C0AA H0AB 109.5 . . ?
N22 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N27 C28 H28 120.1 . . ?
N27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
N00H C01I H01I 120.1 . . ?
N00H C01I C01U 119.7(3) . . ?
C01U C01I H01I 120.1 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
N2 C3 C4 119.2(3) . . ?
N2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C12 C11 C9 126.7(3) . . ?
N16 C11 C9 113.4(3) . . ?
N16 C11 C12 119.9(3) . . ?
O43 C42 N00G 127.9(3) . . ?
O43 C42 C40 121.1(3) . . ?
N00G C42 C40 110.9(3) . . ?
C14 C15 C17 127.1(3) . . ?
N16 C15 C14 119.9(3) . . ?
N16 C15 C17 113.0(3) . . ?
C014 C01P H01P 119.9 . . ?
C01U C01P C014 120.3(3) . . ?
C01U C01P H01P 119.9 . . ?
N8 C9 C11 110.5(3) . . ?
O10 C9 N8 128.5(3) . . ?
O10 C9 C11 121.0(3) . . ?
C39 C40 C42 126.5(3) . . ?
N41 C40 C42 113.0(3) . . ?
N41 C40 C39 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C20 119.7(3) . . ?
C01I C01U C01P 119.5(3) . . ?
C01I C01U H01U 120.2 . . ?
C01P C01U H01U 120.2 . . ?
N22 C21 H21 119.7 . . ?
N22 C21 C20 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
N27 C26 H26A 109.5 . . ?
N27 C26 H26B 109.5 . . ?
N27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 H12 120.9 . . ?
C25 C20 N19 120.8(3) . . ?
C21 C20 N19 120.8(3) . . ?
C21 C20 C25 118.4(3) . . ?
C38 C39 C40 118.3(3) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
N22 C23 H23 120.1 . . ?
N22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C36 N41 Co1 118.4(2) . . ?
C40 N41 Co1 118.5(2) . . ?
C40 N41 C36 122.3(3) . . ?
C11 N16 Co1 118.5(2) . . ?
C11 N16 C15 122.8(3) . . ?
C15 N16 Co1 118.7(2) . . ?

_olex2_date_sample_data_collection 2017-09-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.661
