# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co1_100K_dark
_audit_block_doi                 10.5517/ccdc.csd.cc2bwlrl
_database_code_depnum_ccdc_archive 'CCDC 2171480'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC05134F 2022
loop_
_audit_author_name
_audit_author_address
'Krystyna Deresz'
;University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT987_Co1_100K_dark       
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Anomalous signal for this sample is weak.
;
# end Validation Reply Form

#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co1 N6 O6'
_chemical_formula_weight         342.21

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2

_cell_length_a                   12.7442(6)
_cell_length_b                   10.7342(5)
_cell_length_c                   9.7366(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1331.96(10)
_cell_formula_units_Z            4

_cell_measurement_temperature    100

_cell_measurement_reflns_used    3788
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      75.810

_exptl_crystal_density_diffrn    1.7065
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    10.482
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.057
_exptl_crystal_colour            orange
_exptl_crystal_description       block

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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  0.197
_exptl_absorpt_correction_T_max  0.550
#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            8689
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         75.81
_diffrn_reflns_theta_full        75.81
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12

#======================================================================

# REFINEMENT DATA

_reflns_number_total             2771
_reflns_number_gt                2273
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_gt          0.1529
_refine_ls_R_factor_all          0.0776
_refine_ls_wR_factor_ref         0.1581
_refine_ls_goodness_of_fit_ref   2.25
_refine_ls_goodness_of_fit_gt    2.36
_refine_ls_number_reflns         2652
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_number_constraints    87
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0449
_refine_ls_shift/su_mean         0.0050
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;  1196 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.383(6)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42131(8) 0.28168(10) 0.5057(3) Uani 0.0267(2) 4 1 d . . .
N1 N 0.4481(5) 0.4601(5) 0.4697(7) Uani 0.0371(19) 4 1 d . . .
O1 O 0.4778(5) 0.5319(5) 0.5618(6) Uani 0.0489(19) 4 1 d . . .
O2 O 0.4238(5) 0.5061(5) 0.3579(7) Uani 0.0498(19) 4 1 d . . .
N2 N 0.2758(5) 0.3365(6) 0.5271(7) Uani 0.0359(18) 4 1 d . . .
O3 O 0.2533(5) 0.4078(6) 0.6227(6) Uani 0.0444(17) 4 1 d . . .
O4 O 0.2075(4) 0.3021(7) 0.4459(7) Uani 0.056(2) 4 1 d . . .
N3a N 0.3702(7) 0.1146(8) 0.5478(8) Uani 0.038(3) 4 0.889(18) d . . .
O5a O 0.3044(5) 0.1019(5) 0.6446(6) Uani 0.044(2) 4 0.889(18) d . . .
O6a O 0.3963(5) 0.0256(5) 0.4773(7) Uani 0.046(2) 4 0.889(18) d . . .
O6b O 0.395(5) 0.112(7) 0.498(7) Uiso 0.044(16) 4 0.111(18) d . . .
N3b N 0.321(5) 0.036(6) 0.577(6) Uiso 0.044(16) 4 0.111(18) d . . .
O5b O 0.3044(5) 0.1019(5) 0.6446(6) Uiso 0.044(16) 4 0.111(18) d . . .
N4 N 0.4428(5) 0.3114(6) 0.7043(7) Uani 0.0320(17) 4 1 d . . .
C1 C 0.4967(6) 0.2244(7) 0.7957(8) Uani 0.039(2) 4 1 d . . .
C2 C 0.6069(7) 0.2007(8) 0.7472(9) Uani 0.043(3) 4 1 d . . .
C3 C 0.6143(6) 0.1482(8) 0.6033(9) Uani 0.041(2) 4 1 d . . .
N5 N 0.5797(5) 0.2312(5) 0.4906(10) Uani 0.0391(18) 4 1 d . . .
C4 C 0.6042(7) 0.1532(8) 0.3611(9) Uani 0.044(3) 4 1 d . . .
C5 C 0.5634(8) 0.2062(8) 0.2277(9) Uani 0.049(3) 4 1 d . . .
C6 C 0.4491(7) 0.1842(8) 0.2119(8) Uani 0.046(3) 4 1 d . . .
N6 N 0.3876(6) 0.2597(6) 0.3091(7) Uani 0.040(2) 4 1 d . . .
C7 C 0.6502(6) 0.3419(7) 0.4863(11) Uani 0.050(3) 4 1 d . . .
H1a H 0.45878 0.147204 0.798667 Uiso 0.0462 4 1 d . . .
H1b H 0.498385 0.25822 0.886971 Uiso 0.0462 4 1 d . . .
H2a H 0.646744 0.276504 0.752568 Uiso 0.0522 4 1 d . . .
H2b H 0.641571 0.145591 0.810221 Uiso 0.0522 4 1 d . . .
H3a H 0.684803 0.120874 0.586143 Uiso 0.0486 4 1 d . . .
H3b H 0.576238 0.071122 0.598718 Uiso 0.0486 4 1 d . . .
H4a H 0.678563 0.14053 0.354268 Uiso 0.0522 4 1 d . . .
H4b H 0.577788 0.070163 0.373109 Uiso 0.0522 4 1 d . . .
H5a H 0.577249 0.294034 0.224642 Uiso 0.0585 4 1 d . . .
H5b H 0.600165 0.168754 0.152207 Uiso 0.0585 4 1 d . . .
H6a H 0.434189 0.097573 0.226412 Uiso 0.0547 4 1 d . . .
H6b H 0.428336 0.203902 0.119654 Uiso 0.0547 4 1 d . . .
H7a H 0.628299 0.401106 0.554434 Uiso 0.0599 4 1 d . . .
H7b H 0.720978 0.316306 0.504756 Uiso 0.0599 4 1 d . . .
H7c H 0.646702 0.379571 0.397018 Uiso 0.0599 4 1 d . . .
H8a H 0.467601 0.386066 0.716561 Uiso 0.0481 4 1 d . . .
H8b H 0.383778 0.334353 0.741479 Uiso 0.0481 4 1 d . . .
H9a H 0.321344 0.242104 0.300175 Uiso 0.0605 4 1 d . . .
H9b H 0.374051 0.331912 0.272522 Uiso 0.0605 4 1 d . . .


#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 1.977(6) ?
Co1 N2 . . 1.957(6) ?
Co1 N3a . . 1.952(9) ?
Co1 O6b . . 1.85(7) ?
Co1 N4 . . 1.979(7) ?
Co1 N6 . . 1.976(7) ?
N1 O1 . . 1.242(8) ?
N1 O2 . . 1.235(9) ?
N2 O3 . . 1.239(9) ?
N2 O4 . . 1.233(9) ?
N3a O6a . . 1.223(10) ?
N3a O6b . . 0.58(7) ?
N3a N3b . . 1.09(6) ?
O5a N3b . . 0.99(6) ?
O6a O6b . . 0.95(8) ?
N4 C1 . . 1.461(10) ?
N4 H8a . . 0.8698 ?
N4 H8b . . 0.8704 ?
C1 C2 . . 1.503(12) ?
C1 H1a . . 0.9597 ?
C1 H1b . . 0.9602 ?
C2 C3 . . 1.513(12) ?
C2 H2a . . 0.9606 ?
C2 H2b . . 0.96 ?
C3 N5 . . 1.478(12) ?
C3 H3a . . 0.9598 ?
C3 H3b . . 0.9601 ?
N5 C4 . . 1.549(12) ?
N5 C7 . . 1.491(10) ?
C4 C5 . . 1.510(13) ?
C4 H4a . . 0.9597 ?
C4 H4b . . 0.9599 ?
C5 C6 . . 1.484(13) ?
C5 H5a . . 0.9597 ?
C5 H5b . . 0.9599 ?
C6 N6 . . 1.472(11) ?
C6 H6a . . 0.9596 ?
C6 H6b . . 0.9599 ?
N6 H9a . . 0.8696 ?
N6 H9b . . 0.8703 ?
C7 H7a . . 0.9622 ?
C7 H7b . . 0.9604 ?
C7 H7c . . 0.9571 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . . 83.8(3) ?
N1 Co1 N3a . . . 170.2(3) ?
N1 Co1 O6b . . . 167(2) ?
N1 Co1 N4 . . . 89.6(3) ?
N1 Co1 N6 . . . 88.9(3) ?
N2 Co1 N3a . . . 86.4(3) ?
N2 Co1 O6b . . . 97(2) ?
N2 Co1 N4 . . . 88.8(3) ?
N2 Co1 N6 . . . 86.2(3) ?
N3a Co1 O6b . . . 17(2) ?
N3a Co1 N4 . . . 89.4(3) ?
N3a Co1 N6 . . . 91.2(3) ?
O6b Co1 N4 . . . 103(2) ?
O6b Co1 N6 . . . 79(2) ?
N4 Co1 N6 . . . 174.9(3) ?
Co1 N1 O1 . . . 121.7(5) ?
Co1 N1 O2 . . . 120.0(5) ?
O1 N1 O2 . . . 117.7(6) ?
Co1 N2 O3 . . . 119.0(5) ?
Co1 N2 O4 . . . 120.7(5) ?
O3 N2 O4 . . . 120.2(7) ?
Co1 N3a O6a . . . 120.6(6) ?
Co1 N3a O6b . . . 72(7) ?
Co1 N3a N3b . . . 164(3) ?
O6a N3a O6b . . . 49(7) ?
O6a N3a N3b . . . 72(3) ?
O6b N3a N3b . . . 120(8) ?
N3a O6a O6b . . . 27(4) ?
Co1 O6b N3a . . . 91(8) ?
Co1 O6b O6a . . . 165(6) ?
N3a O6b O6a . . . 104(9) ?
N3a N3b O5a . . . 75(4) ?
Co1 N4 C1 . . . 123.9(5) ?
Co1 N4 H8a . . . 109.44 ?
Co1 N4 H8b . . . 109.42 ?
C1 N4 H8a . . . 109.54 ?
C1 N4 H8b . . . 109.5 ?
H8a N4 H8b . . . 89.78 ?
N4 C1 C2 . . . 110.9(6) ?
N4 C1 H1a . . . 109.47 ?
N4 C1 H1b . . . 109.42 ?
C2 C1 H1a . . . 109.5 ?
C2 C1 H1b . . . 109.5 ?
H1a C1 H1b . . . 108.05 ?
C1 C2 C3 . . . 114.3(7) ?
C1 C2 H2a . . . 109.48 ?
C1 C2 H2b . . . 109.48 ?
C3 C2 H2a . . . 109.45 ?
C3 C2 H2b . . . 109.49 ?
H2a C2 H2b . . . 104.12 ?
C2 C3 N5 . . . 116.2(7) ?
C2 C3 H3a . . . 109.47 ?
C2 C3 H3b . . . 109.42 ?
N5 C3 H3a . . . 109.56 ?
N5 C3 H3b . . . 109.54 ?
H3a C3 H3b . . . 101.63 ?
C3 N5 C4 . . . 102.6(6) ?
C3 N5 C7 . . . 109.0(7) ?
C4 N5 C7 . . . 106.4(7) ?
N5 C4 C5 . . . 115.4(7) ?
N5 C4 H4a . . . 109.41 ?
N5 C4 H4b . . . 109.38 ?
C5 C4 H4a . . . 109.5 ?
C5 C4 H4b . . . 109.5 ?
H4a C4 H4b . . . 102.89 ?
C4 C5 C6 . . . 111.5(7) ?
C4 C5 H5a . . . 109.48 ?
C4 C5 H5b . . . 109.44 ?
C6 C5 H5a . . . 109.49 ?
C6 C5 H5b . . . 109.46 ?
H5a C5 H5b . . . 107.33 ?
C5 C6 N6 . . . 111.6(7) ?
C5 C6 H6a . . . 109.48 ?
C5 C6 H6b . . . 109.43 ?
N6 C6 H6a . . . 109.48 ?
N6 C6 H6b . . . 109.48 ?
H6a C6 H6b . . . 107.26 ?
Co1 N6 C6 . . . 125.0(5) ?
Co1 N6 H9a . . . 109.5 ?
Co1 N6 H9b . . . 109.46 ?
C6 N6 H9a . . . 109.46 ?
C6 N6 H9b . . . 109.44 ?
H9a N6 H9b . . . 87.7 ?
N5 C7 H7a . . . 109.21 ?
N5 C7 H7b . . . 109.38 ?
N5 C7 H7c . . . 109.77 ?
H7a C7 H7b . . . 109.25 ?
H7a C7 H7c . . . 109.53 ?
H7b C7 H7c . . . 109.68 ?
####################################################################### 
# 
# 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_Co1_RT_irr660nm_2ndRUN
_audit_block_doi                 10.5517/ccdc.csd.cc2bwlys
_database_code_depnum_ccdc_archive 'CCDC 2171486'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC05134F 2022
loop_
_audit_author_name
_audit_author_address
'Krystyna Deresz'
;University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT341_Co1_RT_irr660nm_2ndRUN 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.  
RESPONSE: This is a room temp. structure, thus of lower precision.
;
_vrf_PLAT987_Co1_RT_irr660nm_2ndRUN 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Anomalous signal for this sample is weak.
;
# end Validation Reply Form

#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co1 N6 O6'
_chemical_formula_weight         342.21

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2

_cell_length_a                   12.8611(7)
_cell_length_b                   10.7902(6)
_cell_length_c                   9.8361(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1364.99(13)
_cell_formula_units_Z            4

_cell_measurement_temperature    298

_cell_measurement_reflns_used    2289
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      74.07

_exptl_crystal_density_diffrn    1.6652
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    10.228
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.056
_exptl_crystal_colour            orange
_exptl_crystal_description       plate

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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  0.198
_exptl_absorpt_correction_T_max  0.564
#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            5969
_diffrn_reflns_theta_min         4.1
_diffrn_reflns_theta_max         76.11
_diffrn_reflns_theta_full        76.11
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12

#======================================================================

# REFINEMENT DATA

_reflns_number_total             2856
_reflns_number_gt                1927
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_gt          0.1833
_refine_ls_R_factor_all          0.0978
_refine_ls_wR_factor_ref         0.1931
_refine_ls_goodness_of_fit_ref   2.70
_refine_ls_goodness_of_fit_gt    2.89
_refine_ls_number_reflns         2418
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_number_constraints    87
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0409
_refine_ls_shift/su_mean         0.0051
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;  929 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.585(10)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42316(10) 0.28138(12) 0.5058(3) Uani 0.0443(3) 4 1 d . . .
N1 N 0.4474(8) 0.4593(8) 0.4731(13) Uani 0.077(4) 4 1 d . . .
O1 O 0.4750(9) 0.5278(9) 0.5636(12) Uani 0.103(5) 4 1 d . . .
O2 O 0.4326(9) 0.5086(10) 0.3632(12) Uani 0.112(5) 4 1 d . . .
N2 N 0.2788(7) 0.3356(9) 0.5207(12) Uani 0.067(3) 4 1 d . . .
O3 O 0.2534(7) 0.4009(9) 0.6233(11) Uani 0.092(4) 4 1 d . . .
O4 O 0.2125(7) 0.3012(12) 0.4423(11) Uani 0.122(5) 4 1 d . . .
N3a N 0.3732(13) 0.1155(17) 0.5415(16) Uani 0.056(5) 4 0.66(4) d . . .
O5a O 0.3042(7) 0.0985(9) 0.6394(10) Uani 0.077(6) 4 0.66(4) d . . .
O6a O 0.4002(13) 0.0255(12) 0.4734(15) Uani 0.081(6) 4 0.66(4) d . . .
O6b O 0.397(3) 0.105(6) 0.502(5) Uiso 0.117(15) 4 0.34(4) d . . .
N3b N 0.346(4) 0.040(5) 0.559(5) Uiso 0.117(15) 4 0.34(4) d . . .
O5b O 0.3042(7) 0.0985(9) 0.6394(10) Uiso 0.117(15) 4 0.34(4) d . . .
N4 N 0.4418(7) 0.3080(8) 0.7034(9) Uani 0.054(3) 4 1 d . . .
C1 C 0.4974(11) 0.2188(13) 0.7932(13) Uani 0.077(5) 4 1 d . . .
C2 C 0.6092(11) 0.1981(13) 0.7498(19) Uani 0.100(7) 4 1 d . . .
C3 C 0.6120(10) 0.1491(12) 0.6085(17) Uani 0.081(5) 4 1 d . . .
N5 N 0.5805(6) 0.2301(7) 0.4993(18) Uani 0.068(3) 4 1 d . . .
C4 C 0.6042(11) 0.1588(14) 0.366(2) Uani 0.105(7) 4 1 d . . .
C5 C 0.5679(13) 0.2086(13) 0.2393(15) Uani 0.093(6) 4 1 d . . .
C6 C 0.4525(11) 0.1919(13) 0.2159(13) Uani 0.080(5) 4 1 d . . .
N6 N 0.3939(8) 0.2664(9) 0.3098(10) Uani 0.074(4) 4 1 d . . .
C7 C 0.6493(9) 0.3444(12) 0.497(2) Uani 0.130(8) 4 1 d . . .
H1a H 0.461126 0.141061 0.793539 Uiso 0.0922 4 1 d . . .
H1b H 0.495901 0.248555 0.885157 Uiso 0.0922 4 1 d . . .
H2a H 0.646383 0.275244 0.753618 Uiso 0.1205 4 1 d . . .
H2b H 0.64157 0.139746 0.810094 Uiso 0.1205 4 1 d . . .
H3a H 0.679849 0.116355 0.589584 Uiso 0.0972 4 1 d . . .
H3b H 0.572758 0.073471 0.603992 Uiso 0.0972 4 1 d . . .
H4a H 0.67749 0.142862 0.359435 Uiso 0.1255 4 1 d . . .
H4b H 0.581238 0.074469 0.374212 Uiso 0.1255 4 1 d . . .
H5a H 0.585001 0.295129 0.234553 Uiso 0.112 4 1 d . . .
H5b H 0.605806 0.171708 0.165624 Uiso 0.112 4 1 d . . .
H6a H 0.434454 0.106216 0.2278 Uiso 0.0956 4 1 d . . .
H6b H 0.435545 0.215627 0.124461 Uiso 0.0956 4 1 d . . .
H7a H 0.634767 0.394827 0.574887 Uiso 0.156 4 1 d . . .
H7b H 0.720995 0.319712 0.498076 Uiso 0.156 4 1 d . . .
H7c H 0.635622 0.391098 0.415564 Uiso 0.156 4 1 d . . .
H8a H 0.46546 0.382403 0.717536 Uiso 0.0815 4 1 d . . .
H8b H 0.382351 0.327424 0.739839 Uiso 0.0815 4 1 d . . .
H9a H 0.327766 0.253237 0.29775 Uiso 0.1106 4 1 d . . .
H9b H 0.38426 0.339789 0.275358 Uiso 0.1106 4 1 d . . .

#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 1.971(9) ?
Co1 N2 . . 1.953(9) ?
Co1 N3a . . 1.93(2) ?
Co1 O6b . . 1.93(6) ?
Co1 N4 . . 1.979(9) ?
Co1 N6 . . 1.969(10) ?
N1 O1 . . 1.214(14) ?
N1 O2 . . 1.222(14) ?
N2 O4 . . 1.213(13) ?
N3a O6a . . 1.24(2) ?
N3a O6b . . 0.51(5) ?
N3a N3b . . 0.91(6) ?
O5a N3b . . 1.14(5) ?
O6a O6b . . 0.91(6) ?
O6a N3b . . 1.11(5) ?
O6b N3b . . 1.11(7) ?
N4 C1 . . 1.484(14) ?
N4 H8a . . 0.8697 ?
N4 H8b . . 0.87 ?
C1 C2 . . 1.518(18) ?
C1 H1a . . 0.9592 ?
C1 H1b . . 0.961 ?
C2 C3 . . 1.48(3) ?
C2 H2a . . 0.9629 ?
C2 H2b . . 0.9591 ?
C3 N5 . . 1.45(2) ?
C3 H3a . . 0.9602 ?
C3 H3b . . 0.9599 ?
N5 C4 . . 1.55(2) ?
N5 C7 . . 1.515(13) ?
C4 C5 . . 1.44(3) ?
C4 H4a . . 0.9632 ?
C4 H4b . . 0.9613 ?
C5 C6 . . 1.520(18) ?
C5 H5a . . 0.9557 ?
C5 H5b . . 0.9588 ?
C6 N6 . . 1.434(15) ?
C6 H6a . . 0.9598 ?
C6 H6b . . 0.9594 ?
N6 H9a . . 0.8707 ?
N6 H9b . . 0.8709 ?
C7 H7a . . 0.9605 ?
C7 H7b . . 0.9587 ?
C7 H7c . . 0.9648 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . . 82.6(4) ?
N1 Co1 N3a . . . 169.4(5) ?
N1 Co1 O6b . . . 169.4(15) ?
N1 Co1 N4 . . . 90.0(4) ?
N1 Co1 N6 . . . 87.1(4) ?
N2 Co1 N3a . . . 86.8(5) ?
N2 Co1 O6b . . . 97.5(12) ?
N2 Co1 N4 . . . 89.8(4) ?
N2 Co1 N6 . . . 85.3(4) ?
N3a Co1 O6b . . . 15.1(14) ?
N3a Co1 N4 . . . 89.9(6) ?
N3a Co1 N6 . . . 92.0(6) ?
O6b Co1 N4 . . . 100.5(15) ?
O6b Co1 N6 . . . 82.3(15) ?
N4 Co1 N6 . . . 174.6(4) ?
Co1 N1 O1 . . . 121.2(8) ?
Co1 N1 O2 . . . 123.2(8) ?
O1 N1 O2 . . . 115.5(10) ?
Co1 N2 O4 . . . 121.8(8) ?
Co1 N3a O6a . . . 122.9(14) ?
Co1 N3a O6b . . . 83(8) ?
Co1 N3a N3b . . . 177(4) ?
O6a N3a O6b . . . 40(7) ?
O6a N3a N3b . . . 60(3) ?
O6b N3a N3b . . . 100(8) ?
N3a O6a O6b . . . 21(3) ?
N3a O6a N3b . . . 45(3) ?
O6b O6a N3b . . . 66(4) ?
Co1 O6b N3a . . . 82(8) ?
Co1 O6b O6a . . . 159(4) ?
Co1 O6b N3b . . . 136(5) ?
N3a O6b O6a . . . 119(9) ?
N3a O6b N3b . . . 54(6) ?
O6a O6b N3b . . . 65(5) ?
N3a N3b O5a . . . 79(4) ?
N3a N3b O6a . . . 75(4) ?
N3a N3b O6b . . . 27(4) ?
O5a N3b O6a . . . 154(5) ?
O5a N3b O6b . . . 106(5) ?
O6a N3b O6b . . . 48(4) ?
Co1 N4 C1 . . . 123.2(7) ?
Co1 N4 H8a . . . 109.46 ?
Co1 N4 H8b . . . 109.47 ?
C1 N4 H8a . . . 109.57 ?
C1 N4 H8b . . . 109.37 ?
H8a N4 H8b . . . 91.1 ?
N4 C1 C2 . . . 112.6(10) ?
N4 C1 H1a . . . 109.91 ?
N4 C1 H1b . . . 109.78 ?
C2 C1 H1a . . . 109.09 ?
C2 C1 H1b . . . 109.04 ?
H1a C1 H1b . . . 106.18 ?
C1 C2 C3 . . . 109.8(11) ?
C1 C2 H2a . . . 109.53 ?
C1 C2 H2b . . . 109.91 ?
C3 C2 H2a . . . 109.26 ?
C3 C2 H2b . . . 109.33 ?
H2a C2 H2b . . . 109.05 ?
C2 C3 N5 . . . 118.4(11) ?
C2 C3 H3a . . . 109.88 ?
C2 C3 H3b . . . 109.67 ?
N5 C3 H3a . . . 109.09 ?
N5 C3 H3b . . . 109.11 ?
H3a C3 H3b . . . 98.98 ?
C3 N5 C4 . . . 106.1(9) ?
C3 N5 C7 . . . 109.7(12) ?
C4 N5 C7 . . . 106.1(12) ?
N5 C4 C5 . . . 119.1(10) ?
N5 C4 H4a . . . 109.77 ?
N5 C4 H4b . . . 109.88 ?
C5 C4 H4a . . . 109.01 ?
C5 C4 H4b . . . 109.33 ?
H4a C4 H4b . . . 97.64 ?
C4 C5 C6 . . . 113.6(12) ?
C4 C5 H5a . . . 109.33 ?
C4 C5 H5b . . . 109.47 ?
C6 C5 H5a . . . 109.58 ?
C6 C5 H5b . . . 109.58 ?
H5a C5 H5b . . . 104.93 ?
C5 C6 N6 . . . 110.4(10) ?
C5 C6 H6a . . . 109.22 ?
C5 C6 H6b . . . 108.91 ?
N6 C6 H6a . . . 109.83 ?
N6 C6 H6b . . . 109.96 ?
H6a C6 H6b . . . 108.54 ?
Co1 N6 C6 . . . 125.2(8) ?
Co1 N6 H9a . . . 109.62 ?
Co1 N6 H9b . . . 109.58 ?
C6 N6 H9a . . . 109.17 ?
C6 N6 H9b . . . 109.32 ?
H9a N6 H9b . . . 87.43 ?
N5 C7 H7a . . . 109.83 ?
N5 C7 H7b . . . 109.87 ?
N5 C7 H7c . . . 109.37 ?
H7a C7 H7b . . . 109.54 ?
H7a C7 H7c . . . 109.02 ?
H7b C7 H7c . . . 109.18 ?
####################################################################### 
# 
# 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_Co1_RT_irr470nm_2ndRUN
_audit_block_doi                 10.5517/ccdc.csd.cc2bwlvp
_database_code_depnum_ccdc_archive 'CCDC 2171483'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC05134F 2022
loop_
_audit_author_name
_audit_author_address
'Krystyna Deresz'
;University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT201_Co1_RT_irr470nm_2ndRUN 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Anisotropic refinement was not possible for disordered part,
 and in JANA it is impossible to impose approximate isotropic atom.
;
_vrf_PLAT341_Co1_RT_irr470nm_2ndRUN 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This is a room temp. structure, thus of lower precision.
;
_vrf_PLAT987_Co1_RT_irr470nm_2ndRUN 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Anomalous signal for this sample is weak.
;
# end Validation Reply Form

#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co1 N6 O6'
_chemical_formula_weight         342.21

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2

_cell_length_a                   12.8959(8)
_cell_length_b                   10.7975(6)
_cell_length_c                   9.8301(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1368.78(14)
_cell_formula_units_Z            4

_cell_measurement_temperature    298

_cell_measurement_reflns_used    2104
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      75.86

_exptl_crystal_density_diffrn    1.6606
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    10.2
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.056
_exptl_crystal_colour            orange
_exptl_crystal_description       plate

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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  0.199
_exptl_absorpt_correction_T_max  0.565
#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            5944
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         76.24
_diffrn_reflns_theta_full        75.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12

#======================================================================

# REFINEMENT DATA

_reflns_number_total             2879
_reflns_number_gt                1826
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_gt          0.2051
_refine_ls_R_factor_all          0.1173
_refine_ls_wR_factor_ref         0.2199
_refine_ls_goodness_of_fit_ref   2.58
_refine_ls_goodness_of_fit_gt    2.80
_refine_ls_number_reflns         2427
_refine_ls_number_parameters     177
_refine_ls_number_restraints     1
_refine_ls_number_constraints    99
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0404
_refine_ls_shift/su_mean         0.0061
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;  933 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.5

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42429(12) 0.28238(13) 0.5056(3) Uani 0.0439(4) 4 1 d . . .
N1 N 0.4491(9) 0.4596(9) 0.4780(15) Uani 0.075(5) 4 1 d . . .
O1 O 0.4740(12) 0.5265(10) 0.5702(14) Uani 0.112(6) 4 1 d . . .
O2 O 0.4346(12) 0.5122(12) 0.3686(14) Uani 0.128(7) 4 1 d . . .
N2 N 0.2789(8) 0.3343(10) 0.5201(13) Uani 0.066(4) 4 1 d . . .
O3 O 0.2541(9) 0.3991(11) 0.6207(13) Uani 0.095(5) 4 1 d . . .
O4 O 0.2119(10) 0.3010(16) 0.4401(14) Uani 0.144(8) 4 1 d . . .
N3a N 0.376(2) 0.120(2) 0.547(2) Uani 0.065(5) 4 0.47(3) d . . .
O5a O 0.3013(9) 0.0990(9) 0.6387(12) Uani 0.065(5) 4 0.47(3) d . . .
O6a O 0.4015(16) 0.0221(15) 0.4712(18) Uani 0.065(5) 4 0.47(3) d . . .
O6b O 0.395(2) 0.106(4) 0.497(4) Uiso 0.117(8) 4 0.53(3) d . . .
N3b N 0.345(3) 0.044(3) 0.550(4) Uiso 0.117(8) 4 0.53(3) d . . .
O5b O 0.3013(9) 0.0990(9) 0.6387(12) Uiso 0.117(8) 4 0.53(3) d . . .
N4 N 0.4402(8) 0.3073(9) 0.7032(11) Uani 0.053(3) 4 1 d . . .
C1 C 0.4936(14) 0.2149(16) 0.7952(16) Uani 0.081(6) 4 1 d . . .
C2 C 0.6051(14) 0.1995(14) 0.750(2) Uani 0.098(8) 4 1 d . . .
C3 C 0.6152(11) 0.1518(14) 0.610(2) Uani 0.075(6) 4 1 d . . .
N5 N 0.5835(7) 0.2307(8) 0.501(2) Uani 0.069(3) 4 1 d . . .
C4 C 0.6010(14) 0.1522(17) 0.365(2) Uani 0.114(10) 4 1 d . . .
C5 C 0.5684(18) 0.2127(18) 0.2384(18) Uani 0.108(9) 4 1 d . . .
C6 C 0.4541(16) 0.1959(15) 0.2151(17) Uani 0.093(7) 4 1 d . . .
N6 N 0.3973(11) 0.2707(11) 0.3084(12) Uani 0.078(5) 4 1 d . . .
C7 C 0.6505(9) 0.3450(12) 0.498(3) Uani 0.123(8) 4 1 d . . .
H1a H 0.458615 0.13664 0.789739 Uiso 0.0967 4 1 d . . .
H1b H 0.492054 0.244628 0.887236 Uiso 0.0967 4 1 d . . .
H2a H 0.640536 0.277413 0.757371 Uiso 0.1178 4 1 d . . .
H2b H 0.64046 0.144965 0.811669 Uiso 0.1178 4 1 d . . .
H3a H 0.685307 0.125125 0.594375 Uiso 0.0904 4 1 d . . .
H3b H 0.579994 0.073755 0.602357 Uiso 0.0904 4 1 d . . .
H4a H 0.672677 0.1289 0.357955 Uiso 0.1363 4 1 d . . .
H4b H 0.566922 0.073553 0.372954 Uiso 0.1363 4 1 d . . .
H5a H 0.584246 0.299453 0.243002 Uiso 0.1293 4 1 d . . .
H5b H 0.606155 0.17802 0.163255 Uiso 0.1293 4 1 d . . .
H6a H 0.436068 0.110463 0.228299 Uiso 0.1114 4 1 d . . .
H6b H 0.437151 0.219722 0.123735 Uiso 0.1114 4 1 d . . .
H7a H 0.718063 0.325509 0.533335 Uiso 0.1473 4 1 d . . .
H7b H 0.656792 0.373973 0.406299 Uiso 0.1473 4 1 d . . .
H7c H 0.619445 0.40844 0.553265 Uiso 0.1473 4 1 d . . .
H8a H 0.46492 0.381023 0.718541 Uiso 0.0794 4 1 d . . .
H8b H 0.380733 0.327928 0.738315 Uiso 0.0794 4 1 d . . .
H9a H 0.331215 0.260667 0.294665 Uiso 0.1176 4 1 d . . .
H9b H 0.389875 0.344691 0.274842 Uiso 0.1176 4 1 d . . .

#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 1.959(10) ?
Co1 N2 . . 1.961(10) ?
Co1 N3a . . 1.90(2) ?
Co1 O6b . . 1.94(4) ?
Co1 N4 . . 1.970(10) ?
Co1 N6 . . 1.978(10) ?
N1 O1 . . 1.204(19) ?
N1 O2 . . 1.23(2) ?
N2 O3 . . 1.257(14) ?
N2 O4 . . 1.221(16) ?
N3a O6b . . 0.57(4) ?
N3a N3b . . 0.91(4) ?
O5a N3b . . 1.20(4) ?
O6a O6b . . 0.95(4) ?
O6a N3b . . 1.09(4) ?
O6b N3b . . 1.07(5) ?
N4 C1 . . 1.51(2) ?
N4 H8a . . 0.871 ?
N4 H8b . . 0.8708 ?
C1 C2 . . 1.507(19) ?
C1 H1a . . 0.9627 ?
C1 H1b . . 0.9618 ?
C2 C3 . . 1.48(3) ?
C2 H2a . . 0.956 ?
C2 H2b . . 0.9642 ?
C3 N5 . . 1.43(2) ?
C3 H3a . . 0.9643 ?
C3 H3b . . 0.9608 ?
N5 C7 . . 1.507(14) ?
C4 C5 . . 1.47(3) ?
C4 H4a . . 0.9599 ?
C4 H4b . . 0.9574 ?
C5 C6 . . 1.50(4) ?
C5 H5a . . 0.958 ?
C5 H5b . . 0.9616 ?
C6 N6 . . 1.43(2) ?
C6 H6a . . 0.961 ?
C6 H6b . . 0.958 ?
N6 H9a . . 0.8656 ?
N6 H9b . . 0.8647 ?
C7 H7a . . 0.9613 ?
C7 H7b . . 0.9576 ?
C7 H7c . . 0.9616 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . . 83.6(5) ?
N1 Co1 N3a . . . 169.2(8) ?
N1 Co1 O6b . . . 169.4(13) ?
N1 Co1 N4 . . . 89.2(6) ?
N1 Co1 N6 . . . 87.4(7) ?
N2 Co1 N3a . . . 86.2(8) ?
N2 Co1 O6b . . . 95.5(8) ?
N2 Co1 N4 . . . 89.4(4) ?
N2 Co1 N6 . . . 85.3(5) ?
N3a Co1 O6b . . . 17.0(13) ?
N3a Co1 N4 . . . 87.1(7) ?
N3a Co1 N6 . . . 95.4(7) ?
O6b Co1 N4 . . . 101.4(12) ?
O6b Co1 N6 . . . 82.1(12) ?
N4 Co1 N6 . . . 174.0(5) ?
Co1 N1 O1 . . . 122.0(13) ?
Co1 N1 O2 . . . 123.2(12) ?
O1 N1 O2 . . . 114.7(11) ?
Co1 N2 O3 . . . 117.3(8) ?
Co1 N2 O4 . . . 123.1(10) ?
O3 N2 O4 . . . 119.5(12) ?
Co1 N3a O6b . . . 85(5) ?
Co1 N3a N3b . . . 168(3) ?
O6b N3a N3b . . . 89(5) ?
O6b O6a N3b . . . 63(3) ?
Co1 O6b N3a . . . 78(5) ?
Co1 O6b O6a . . . 159(3) ?
Co1 O6b N3b . . . 135(4) ?
N3a O6b O6a . . . 122(6) ?
N3a O6b N3b . . . 59(4) ?
O6a O6b N3b . . . 65(3) ?
N3a N3b O5a . . . 78(3) ?
N3a N3b O6a . . . 83(3) ?
N3a N3b O6b . . . 32(3) ?
O5a N3b O6a . . . 161(4) ?
O5a N3b O6b . . . 109(4) ?
O6a N3b O6b . . . 52(3) ?
Co1 N4 C1 . . . 123.1(10) ?
Co1 N4 H8a . . . 109.61 ?
Co1 N4 H8b . . . 109.63 ?
C1 N4 H8a . . . 109.21 ?
C1 N4 H8b . . . 109.5 ?
H8a N4 H8b . . . 91.07 ?
N4 C1 C2 . . . 109.3(14) ?
N4 C1 H1a . . . 109.22 ?
N4 C1 H1b . . . 109.4 ?
C2 C1 H1a . . . 109.88 ?
C2 C1 H1b . . . 109.71 ?
H1a C1 H1b . . . 109.31 ?
C1 C2 C3 . . . 113.2(13) ?
C1 C2 H2a . . . 109.82 ?
C1 C2 H2b . . . 109.4 ?
C3 C2 H2a . . . 109.62 ?
C3 C2 H2b . . . 109.17 ?
H2a C2 H2b . . . 105.3 ?
C2 C3 N5 . . . 117.8(11) ?
C2 C3 H3a . . . 109.65 ?
C2 C3 H3b . . . 109.91 ?
N5 C3 H3a . . . 109.11 ?
N5 C3 H3b . . . 109.34 ?
H3a C3 H3b . . . 99.48 ?
C3 N5 C7 . . . 109.8(14) ?
C5 C4 H4a . . . 109.45 ?
C5 C4 H4b . . . 109.38 ?
H4a C4 H4b . . . 102.59 ?
C4 C5 C6 . . . 110.9(17) ?
C4 C5 H5a . . . 109.19 ?
C4 C5 H5b . . . 108.9 ?
C6 C5 H5a . . . 109.98 ?
C6 C5 H5b . . . 109.79 ?
H5a C5 H5b . . . 108.06 ?
C5 C6 N6 . . . 109.8(15) ?
C5 C6 H6a . . . 109.46 ?
C5 C6 H6b . . . 109.33 ?
N6 C6 H6a . . . 109.55 ?
N6 C6 H6b . . . 109.38 ?
H6a C6 H6b . . . 109.26 ?
Co1 N6 C6 . . . 125.0(11) ?
Co1 N6 H9a . . . 109.34 ?
Co1 N6 H9b . . . 109.38 ?
C6 N6 H9a . . . 109.57 ?
C6 N6 H9b . . . 109.62 ?
H9a N6 H9b . . . 87.56 ?
N5 C7 H7a . . . 109.47 ?
N5 C7 H7b . . . 109.55 ?
N5 C7 H7c . . . 109.49 ?
H7a C7 H7b . . . 109.56 ?
H7a C7 H7c . . . 109.23 ?
H7b C7 H7c . . . 109.53 ?
####################################################################### 
# 
# 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_Co1_RT_dark
_audit_block_doi                 10.5517/ccdc.csd.cc2bwlsm
_database_code_depnum_ccdc_archive 'CCDC 2171481'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC05134F 2022
loop_
_audit_author_name
_audit_author_address
'Krystyna Deresz'
;University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT341_Co1_RT_dark         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01825 Ang.  
RESPONSE: This is a room temp. structure, thus of lower precision.
;
_vrf_PLAT987_Co1_RT_dark         
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Anomalous signal for this sample is weak.
;
# end Validation Reply Form

#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co1 N6 O6'
_chemical_formula_weight         342.21

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2

_cell_length_a                   12.8116(11)
_cell_length_b                   10.7825(9)
_cell_length_c                   9.8623(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1362.4(2)
_cell_formula_units_Z            4

_cell_measurement_temperature    298

_cell_measurement_reflns_used    2761
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      73.94

_exptl_crystal_density_diffrn    1.6683
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    10.248
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.056
_exptl_crystal_colour            orange
_exptl_crystal_description       plate

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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  0.198
_exptl_absorpt_correction_T_max  0.563
#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            5823
_diffrn_reflns_theta_min         4.1
_diffrn_reflns_theta_max         75.6
_diffrn_reflns_theta_full        75.6
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12

#======================================================================

# REFINEMENT DATA

_reflns_number_total             2835
_reflns_number_gt                1506
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_gt          0.1760
_refine_ls_R_factor_all          0.0842
_refine_ls_wR_factor_ref         0.1805
_refine_ls_goodness_of_fit_ref   3.10
_refine_ls_goodness_of_fit_gt    3.33
_refine_ls_number_reflns         2339
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_number_constraints    87
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0054
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;  855 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.591(6)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42200(8) 0.28071(11) 0.5031(4) Uani 0.0384(3) 4 1 d . . .
N1 N 0.4482(7) 0.4589(7) 0.4769(10) Uani 0.059(3) 4 1 d . . .
O1 O 0.4736(8) 0.5302(7) 0.5644(10) Uani 0.092(4) 4 1 d . . .
O2 O 0.4306(8) 0.5025(8) 0.3627(10) Uani 0.095(4) 4 1 d . . .
N2 N 0.2783(6) 0.3363(8) 0.5275(11) Uani 0.060(3) 4 1 d . . .
O3 O 0.2524(6) 0.4013(8) 0.6229(9) Uani 0.075(3) 4 1 d . . .
O4 O 0.2109(6) 0.3005(10) 0.4461(10) Uani 0.101(4) 4 1 d . . .
N3a N 0.3713(9) 0.1157(13) 0.5470(12) Uani 0.056(4) 4 0.88(4) d . . .
O5a O 0.3071(7) 0.0991(9) 0.6429(9) Uani 0.080(4) 4 0.88(4) d . . .
O6a O 0.3972(9) 0.0258(11) 0.4800(13) Uani 0.084(5) 4 0.88(4) d . . .
O6b O 0.400(7) 0.095(14) 0.497(9) Uiso 0.09(3) 4 0.12(4) d . . .
N3b N 0.340(7) 0.037(12) 0.573(10) Uiso 0.09(3) 4 0.12(4) d . . .
O5b O 0.3071(7) 0.0991(9) 0.6429(9) Uiso 0.09(3) 4 0.12(4) d . . .
N4 N 0.4426(6) 0.3111(7) 0.7027(9) Uani 0.048(2) 4 1 d . . .
C1 C 0.4960(9) 0.2241(10) 0.7946(12) Uani 0.062(4) 4 1 d . . .
C2 C 0.6050(10) 0.2047(11) 0.7488(13) Uani 0.068(4) 4 1 d . . .
C3 C 0.6139(9) 0.1503(11) 0.6082(13) Uani 0.064(4) 4 1 d . . .
N5 N 0.5802(5) 0.2310(7) 0.4943(14) Uani 0.055(3) 4 1 d . . .
C4 C 0.6061(9) 0.1560(12) 0.3675(13) Uani 0.070(4) 4 1 d . . .
C5 C 0.5662(11) 0.2056(11) 0.2351(14) Uani 0.078(5) 4 1 d . . .
C6 C 0.4518(10) 0.1869(11) 0.2169(12) Uani 0.073(4) 4 1 d . . .
N6 N 0.3913(8) 0.2607(8) 0.3131(10) Uani 0.065(3) 4 1 d . . .
C7 C 0.6495(8) 0.3441(11) 0.4928(18) Uani 0.084(5) 4 1 d . . .
H1a H 0.459689 0.146241 0.794838 Uiso 0.0747 4 1 d . . .
H1b H 0.496204 0.257494 0.884876 Uiso 0.0747 4 1 d . . .
H2a H 0.642164 0.28191 0.752341 Uiso 0.0819 4 1 d . . .
H2b H 0.6407 0.152161 0.812221 Uiso 0.0819 4 1 d . . .
H3a H 0.684297 0.123138 0.593001 Uiso 0.077 4 1 d . . .
H3b H 0.576512 0.073194 0.604573 Uiso 0.077 4 1 d . . .
H4a H 0.680279 0.14433 0.361815 Uiso 0.0839 4 1 d . . .
H4b H 0.582737 0.072101 0.379157 Uiso 0.0839 4 1 d . . .
H5a H 0.582129 0.2924 0.22857 Uiso 0.0932 4 1 d . . .
H5b H 0.602984 0.166858 0.161717 Uiso 0.0932 4 1 d . . .
H6a H 0.435247 0.100712 0.228429 Uiso 0.087 4 1 d . . .
H6b H 0.432363 0.209136 0.126065 Uiso 0.087 4 1 d . . .
H7a H 0.649417 0.381858 0.580947 Uiso 0.1011 4 1 d . . .
H7b H 0.719409 0.320053 0.46944 Uiso 0.1011 4 1 d . . .
H7c H 0.623899 0.40227 0.427096 Uiso 0.1011 4 1 d . . .
H8a H 0.467234 0.385473 0.714925 Uiso 0.0714 4 1 d . . .
H8b H 0.38384 0.334339 0.738784 Uiso 0.0714 4 1 d . . .
H9a H 0.325191 0.244693 0.302959 Uiso 0.0972 4 1 d . . .
H9b H 0.377306 0.332641 0.277651 Uiso 0.0972 4 1 d . . .

#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 1.967(8) ?
Co1 N2 . . 1.952(8) ?
Co1 N3a . . 1.940(11) ?
Co1 O6b . . 1.97(11) ?
Co1 N4 . . 2.013(10) ?
Co1 N6 . . 1.928(11) ?
N1 O1 . . 1.197(13) ?
N1 O2 . . 1.239(14) ?
N2 O3 . . 1.215(13) ?
N2 O4 . . 1.246(13) ?
N3a O5a . . 1.267(14) ?
N3a O6a . . 1.220(15) ?
N3a O6b . . 0.64(9) ?
N3a N3b . . 0.94(10) ?
O5a N3b . . 1.05(10) ?
O6a O6b . . 0.82(11) ?
O6a N3b . . 1.16(10) ?
O6b N3b . . 1.24(14) ?
N4 C1 . . 1.476(13) ?
N4 H8a . . 0.8702 ?
N4 H8b . . 0.8696 ?
C1 C2 . . 1.483(17) ?
C1 H1a . . 0.9588 ?
C1 H1b . . 0.9571 ?
C2 C3 . . 1.516(14) ?
C2 H2a . . 0.9568 ?
C2 H2b . . 0.9605 ?
C3 N5 . . 1.488(14) ?
C3 H3a . . 0.9587 ?
C3 H3b . . 0.9573 ?
N5 C4 . . 1.519(14) ?
N5 C7 . . 1.508(13) ?
C4 C5 . . 1.508(15) ?
C4 H4a . . 0.9606 ?
C4 H4b . . 0.9592 ?
C5 C6 . . 1.485(18) ?
C5 H5a . . 0.9564 ?
C5 H5b . . 0.9618 ?
C6 N6 . . 1.460(15) ?
C6 H6a . . 0.9615 ?
C6 H6b . . 0.9615 ?
N6 H9a . . 0.87 ?
N6 H9b . . 0.8691 ?
C7 H7a . . 0.9586 ?
C7 H7b . . 0.9606 ?
C7 H7c . . 0.9617 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . . 83.0(4) ?
N1 Co1 N3a . . . 168.6(4) ?
N1 Co1 O6b . . . 171(3) ?
N1 Co1 N4 . . . 86.9(4) ?
N1 Co1 N6 . . . 91.0(4) ?
N2 Co1 N3a . . . 86.4(4) ?
N2 Co1 O6b . . . 100(3) ?
N2 Co1 N4 . . . 87.2(4) ?
N2 Co1 N6 . . . 88.0(4) ?
N3a Co1 O6b . . . 19(3) ?
N3a Co1 N4 . . . 88.6(4) ?
N3a Co1 N6 . . . 92.7(4) ?
O6b Co1 N4 . . . 102(3) ?
O6b Co1 N6 . . . 80(3) ?
N4 Co1 N6 . . . 174.9(4) ?
Co1 N1 O1 . . . 125.4(8) ?
Co1 N1 O2 . . . 117.3(7) ?
O1 N1 O2 . . . 117.1(8) ?
Co1 N2 O3 . . . 122.1(7) ?
Co1 N2 O4 . . . 118.4(7) ?
O3 N2 O4 . . . 119.5(8) ?
Co1 N3a O5a . . . 121.1(8) ?
Co1 N3a O6a . . . 121.1(9) ?
Co1 N3a O6b . . . 83(10) ?
Co1 N3a N3b . . . 174(6) ?
O5a N3a O6a . . . 117.8(11) ?
O5a N3a O6b . . . 156(10) ?
O5a N3a N3b . . . 54(6) ?
O6a N3a O6b . . . 38(10) ?
O6a N3a N3b . . . 63(6) ?
O6b N3a N3b . . . 101(11) ?
N3a O5a N3b . . . 47(6) ?
N3a O6a O6b . . . 29(6) ?
N3a O6a N3b . . . 46(5) ?
O6b O6a N3b . . . 75(8) ?
Co1 O6b N3a . . . 78(10) ?
Co1 O6b O6a . . . 168(9) ?
Co1 O6b N3b . . . 126(8) ?
N3a O6b O6a . . . 113(13) ?
N3a O6b N3b . . . 48(8) ?
O6a O6b N3b . . . 65(8) ?
N3a N3b O5a . . . 79(8) ?
N3a N3b O6a . . . 70(6) ?
N3a N3b O6b . . . 30(6) ?
O5a N3b O6a . . . 149(10) ?
O5a N3b O6b . . . 109(10) ?
O6a N3b O6b . . . 40(6) ?
Co1 N4 C1 . . . 124.1(6) ?
Co1 N4 H8a . . . 109.46 ?
Co1 N4 H8b . . . 109.49 ?
C1 N4 H8a . . . 109.44 ?
C1 N4 H8b . . . 109.4 ?
H8a N4 H8b . . . 89.53 ?
N4 C1 C2 . . . 109.6(8) ?
N4 C1 H1a . . . 109.3 ?
N4 C1 H1b . . . 109.41 ?
C2 C1 H1a . . . 109.61 ?
C2 C1 H1b . . . 109.45 ?
H1a C1 H1b . . . 109.44 ?
C1 C2 C3 . . . 113.9(10) ?
C1 C2 H2a . . . 109.78 ?
C1 C2 H2b . . . 109.38 ?
C3 C2 H2a . . . 109.46 ?
C3 C2 H2b . . . 109.12 ?
H2a C2 H2b . . . 104.76 ?
C2 C3 N5 . . . 116.2(9) ?
C2 C3 H3a . . . 109.3 ?
C2 C3 H3b . . . 109.46 ?
N5 C3 H3a . . . 109.5 ?
N5 C3 H3b . . . 109.63 ?
H3a C3 H3b . . . 101.77 ?
C3 N5 C4 . . . 104.0(7) ?
C3 N5 C7 . . . 108.0(9) ?
C4 N5 C7 . . . 107.2(9) ?
N5 C4 C5 . . . 116.5(9) ?
N5 C4 H4a . . . 109.74 ?
N5 C4 H4b . . . 109.88 ?
C5 C4 H4a . . . 109.18 ?
C5 C4 H4b . . . 109.3 ?
H4a C4 H4b . . . 101.1 ?
C4 C5 C6 . . . 112.9(9) ?
C4 C5 H5a . . . 109.41 ?
C4 C5 H5b . . . 109.2 ?
C6 C5 H5a . . . 109.81 ?
C6 C5 H5b . . . 109.52 ?
H5a C5 H5b . . . 105.74 ?
C5 C6 N6 . . . 111.8(9) ?
C5 C6 H6a . . . 109.81 ?
C5 C6 H6b . . . 109.54 ?
N6 C6 H6a . . . 109.37 ?
N6 C6 H6b . . . 109.29 ?
H6a C6 H6b . . . 106.93 ?
Co1 N6 C6 . . . 125.6(8) ?
Co1 N6 H9a . . . 109.36 ?
Co1 N6 H9b . . . 109.41 ?
C6 N6 H9a . . . 109.67 ?
C6 N6 H9b . . . 109.6 ?
H9a N6 H9b . . . 86.02 ?
N5 C7 H7a . . . 109.73 ?
N5 C7 H7b . . . 109.48 ?
N5 C7 H7c . . . 109.36 ?
H7a C7 H7b . . . 109.53 ?
H7a C7 H7c . . . 109.45 ?
H7b C7 H7c . . . 109.28 ?
####################################################################### 
# 
# 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_Co1_RT_irr660nm_1stRUN
_audit_block_doi                 10.5517/ccdc.csd.cc2bwlwq
_database_code_depnum_ccdc_archive 'CCDC 2171484'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC05134F 2022
loop_
_audit_author_name
_audit_author_address
'Krystyna Deresz'
;University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT341_Co1_RT_irr660nm_1stRUN 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.  
RESPONSE: This is a room temp. structure, thus of lower precision.
;
_vrf_PLAT987_Co1_RT_irr660nm_1stRUN 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Anomalous signal for this sample is weak.
;
# end Validation Reply Form

#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co1 N6 O6'
_chemical_formula_weight         342.21

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2

_cell_length_a                   12.8539(7)
_cell_length_b                   10.7924(5)
_cell_length_c                   9.8369(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1364.62(13)
_cell_formula_units_Z            4

_cell_measurement_temperature    298

_cell_measurement_reflns_used    2438
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      74.74

_exptl_crystal_density_diffrn    1.6656
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    10.231
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.056
_exptl_crystal_colour            orange
_exptl_crystal_description       plate

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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  0.198
_exptl_absorpt_correction_T_max  0.564
#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            5933
_diffrn_reflns_theta_min         4.1
_diffrn_reflns_theta_max         76.19
_diffrn_reflns_theta_full        76.06
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12

#======================================================================

# REFINEMENT DATA

_reflns_number_total             2856
_reflns_number_gt                1991
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0923
_refine_ls_wR_factor_gt          0.1956
_refine_ls_R_factor_all          0.1037
_refine_ls_wR_factor_ref         0.2002
_refine_ls_goodness_of_fit_ref   2.61
_refine_ls_goodness_of_fit_gt    2.82
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_number_constraints    87
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0461
_refine_ls_shift/su_mean         0.0025
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;  926 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.615(9)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42272(10) 0.28138(11) 0.5060(3) Uani 0.0384(3) 4 1 d . . .
N1 N 0.4481(8) 0.4582(8) 0.4707(12) Uani 0.066(4) 4 1 d . . .
O1 O 0.4738(9) 0.5278(8) 0.5640(11) Uani 0.090(4) 4 1 d . . .
O2 O 0.4323(10) 0.5083(10) 0.3623(11) Uani 0.106(5) 4 1 d . . .
N2 N 0.2769(7) 0.3367(9) 0.5215(12) Uani 0.063(3) 4 1 d . . .
O3 O 0.2534(8) 0.4014(9) 0.6199(11) Uani 0.082(4) 4 1 d . . .
O4 O 0.2109(8) 0.3005(12) 0.4407(12) Uani 0.112(5) 4 1 d . . .
N3a N 0.3735(14) 0.117(2) 0.5438(17) Uani 0.058(6) 4 0.70(4) d . . .
O5a O 0.3051(8) 0.0994(9) 0.6401(10) Uani 0.080(6) 4 0.70(4) d . . .
O6a O 0.3979(12) 0.0240(12) 0.4736(13) Uani 0.073(6) 4 0.70(4) d . . .
O6b O 0.394(3) 0.101(8) 0.507(5) Uiso 0.091(16) 4 0.30(4) d . . .
N3b N 0.344(3) 0.053(5) 0.565(4) Uiso 0.091(16) 4 0.30(4) d . . .
O5b O 0.3051(8) 0.0994(9) 0.6401(10) Uiso 0.091(16) 4 0.30(4) d . . .
N4 N 0.4415(7) 0.3101(8) 0.7018(9) Uani 0.049(3) 4 1 d . . .
C1 C 0.4959(11) 0.2202(12) 0.7908(13) Uani 0.069(5) 4 1 d . . .
C2 C 0.6051(12) 0.1990(13) 0.7505(18) Uani 0.086(6) 4 1 d . . .
C3 C 0.6153(10) 0.1503(12) 0.6059(16) Uani 0.067(4) 4 1 d . . .
N5 N 0.5821(6) 0.2302(7) 0.5005(18) Uani 0.065(3) 4 1 d . . .
C4 C 0.6039(11) 0.1544(14) 0.3660(17) Uani 0.081(6) 4 1 d . . .
C5 C 0.5668(13) 0.2095(13) 0.2356(16) Uani 0.084(6) 4 1 d . . .
C6 C 0.4528(13) 0.1909(13) 0.2139(13) Uani 0.079(5) 4 1 d . . .
N6 N 0.3948(9) 0.2637(9) 0.3094(10) Uani 0.067(4) 4 1 d . . .
C7 C 0.6507(8) 0.3435(11) 0.493(2) Uani 0.096(6) 4 1 d . . .
H1a H 0.459091 0.142812 0.790326 Uiso 0.0831 4 1 d . . .
H1b H 0.49365 0.248844 0.883177 Uiso 0.0831 4 1 d . . .
H2a H 0.643521 0.274904 0.759227 Uiso 0.1035 4 1 d . . .
H2b H 0.636841 0.141623 0.812458 Uiso 0.1035 4 1 d . . .
H3a H 0.68601 0.125626 0.589598 Uiso 0.0805 4 1 d . . .
H3b H 0.579789 0.072385 0.598338 Uiso 0.0805 4 1 d . . .
H4a H 0.676881 0.136725 0.359338 Uiso 0.0975 4 1 d . . .
H4b H 0.576426 0.072135 0.375291 Uiso 0.0975 4 1 d . . .
H5a H 0.58229 0.296512 0.234512 Uiso 0.1013 4 1 d . . .
H5b H 0.604594 0.173701 0.161209 Uiso 0.1013 4 1 d . . .
H6a H 0.435999 0.104922 0.225687 Uiso 0.0949 4 1 d . . .
H6b H 0.434759 0.215366 0.123087 Uiso 0.0949 4 1 d . . .
H7a H 0.622089 0.407891 0.548585 Uiso 0.1146 4 1 d . . .
H7b H 0.719257 0.322978 0.524138 Uiso 0.1146 4 1 d . . .
H7c H 0.654386 0.371574 0.400163 Uiso 0.1146 4 1 d . . .
H8a H 0.467166 0.383803 0.714648 Uiso 0.0737 4 1 d . . .
H8b H 0.382084 0.330034 0.738086 Uiso 0.0737 4 1 d . . .
H9a H 0.328554 0.251738 0.296644 Uiso 0.1001 4 1 d . . .
H9b H 0.381901 0.336181 0.274548 Uiso 0.1001 4 1 d . . .

#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 1.966(9) ?
Co1 N2 . . 1.972(9) ?
Co1 N3a . . 1.92(2) ?
Co1 O6b . . 1.98(9) ?
Co1 N4 . . 1.966(9) ?
Co1 N6 . . 1.980(10) ?
N1 O1 . . 1.229(13) ?
N1 O2 . . 1.217(14) ?
N2 O3 . . 1.236(14) ?
N2 O4 . . 1.223(14) ?
N3a O6a . . 1.26(2) ?
N3a O6b . . 0.48(6) ?
N3a N3b . . 0.82(5) ?
O5a N3b . . 1.02(4) ?
O6a O6b . . 0.89(8) ?
O6a N3b . . 1.18(4) ?
O6b N3b . . 1.00(7) ?
N4 C1 . . 1.485(14) ?
N4 H8a . . 0.8704 ?
N4 H8b . . 0.87 ?
C1 C2 . . 1.473(18) ?
C1 H1a . . 0.9587 ?
C1 H1b . . 0.9592 ?
C2 C3 . . 1.53(3) ?
C2 H2a . . 0.9606 ?
C2 H2b . . 0.9573 ?
C3 N5 . . 1.42(2) ?
C3 H3a . . 0.9635 ?
C3 H3b . . 0.9551 ?
N5 C7 . . 1.505(13) ?
C4 C5 . . 1.49(3) ?
C4 H4a . . 0.9574 ?
C4 H4b . . 0.9563 ?
C5 C6 . . 1.495(18) ?
C5 H5a . . 0.9542 ?
C5 H5b . . 0.9635 ?
C6 N6 . . 1.431(15) ?
C6 H6a . . 0.9612 ?
C6 H6b . . 0.9612 ?
N6 H9a . . 0.8698 ?
N6 H9b . . 0.8685 ?
C7 H7a . . 0.9616 ?
C7 H7b . . 0.9576 ?
C7 H7c . . 0.9651 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . . 82.9(4) ?
N1 Co1 N3a . . . 170.4(5) ?
N1 Co1 O6b . . . 170.1(15) ?
N1 Co1 N4 . . . 89.9(4) ?
N1 Co1 N6 . . . 87.3(4) ?
N2 Co1 N3a . . . 87.4(5) ?
N2 Co1 O6b . . . 96.9(12) ?
N2 Co1 N4 . . . 89.8(4) ?
N2 Co1 N6 . . . 86.0(4) ?
N3a Co1 O6b . . . 14.0(14) ?
N3a Co1 N4 . . . 89.7(6) ?
N3a Co1 N6 . . . 92.4(7) ?
O6b Co1 N4 . . . 100.0(14) ?
O6b Co1 N6 . . . 82.9(14) ?
N4 Co1 N6 . . . 175.2(4) ?
Co1 N1 O1 . . . 120.5(8) ?
Co1 N1 O2 . . . 123.7(8) ?
O1 N1 O2 . . . 115.6(10) ?
Co1 N2 O3 . . . 117.5(8) ?
Co1 N2 O4 . . . 120.9(8) ?
O3 N2 O4 . . . 121.4(10) ?
Co1 N3a O6a . . . 123.5(13) ?
Co1 N3a O6b . . . 91(10) ?
Co1 N3a N3b . . . 170(3) ?
O6a N3a O6b . . . 33(10) ?
O6a N3a N3b . . . 65(3) ?
O6b N3a N3b . . . 98(11) ?
N3a O6a O6b . . . 17(3) ?
N3a O6a N3b . . . 39(3) ?
O6b O6a N3b . . . 56(4) ?
Co1 O6b N3a . . . 75(10) ?
Co1 O6b O6a . . . 154(4) ?
Co1 O6b N3b . . . 129(6) ?
N3a O6b O6a . . . 130(12) ?
N3a O6b N3b . . . 54(7) ?
O6a O6b N3b . . . 76(7) ?
N3a N3b O5a . . . 90(5) ?
N3a N3b O6a . . . 76(3) ?
N3a N3b O6b . . . 28(5) ?
O5a N3b O6a . . . 166(5) ?
O5a N3b O6b . . . 118(7) ?
O6a N3b O6b . . . 48(5) ?
Co1 N4 C1 . . . 122.3(7) ?
Co1 N4 H8a . . . 109.44 ?
Co1 N4 H8b . . . 109.45 ?
C1 N4 H8a . . . 109.5 ?
C1 N4 H8b . . . 109.48 ?
H8a N4 H8b . . . 92.7 ?
N4 C1 C2 . . . 113.1(10) ?
N4 C1 H1a . . . 109.35 ?
N4 C1 H1b . . . 109.34 ?
C2 C1 H1a . . . 109.58 ?
C2 C1 H1b . . . 109.42 ?
H1a C1 H1b . . . 105.84 ?
C1 C2 C3 . . . 112.5(12) ?
C1 C2 H2a . . . 109.67 ?
C1 C2 H2b . . . 109.73 ?
C3 C2 H2a . . . 109.31 ?
C3 C2 H2b . . . 109.27 ?
H2a C2 H2b . . . 106.14 ?
C2 C3 N5 . . . 116.7(11) ?
C2 C3 H3a . . . 109.32 ?
C2 C3 H3b . . . 109.73 ?
N5 C3 H3a . . . 109.01 ?
N5 C3 H3b . . . 109.61 ?
H3a C3 H3b . . . 101.32 ?
C3 N5 C7 . . . 110.6(12) ?
C5 C4 H4a . . . 109.39 ?
C5 C4 H4b . . . 109.75 ?
H4a C4 H4b . . . 100.91 ?
C4 C5 C6 . . . 112.4(12) ?
C4 C5 H5a . . . 110.11 ?
C4 C5 H5b . . . 109.26 ?
C6 C5 H5a . . . 109.5 ?
C6 C5 H5b . . . 108.98 ?
H5a C5 H5b . . . 106.43 ?
C5 C6 N6 . . . 110.0(10) ?
C5 C6 H6a . . . 109.75 ?
C5 C6 H6b . . . 109.64 ?
N6 C6 H6a . . . 109.44 ?
N6 C6 H6b . . . 109.27 ?
H6a C6 H6b . . . 108.68 ?
Co1 N6 C6 . . . 126.7(8) ?
Co1 N6 H9a . . . 109.17 ?
Co1 N6 H9b . . . 109.24 ?
C6 N6 H9a . . . 109.82 ?
C6 N6 H9b . . . 109.8 ?
H9a N6 H9b . . . 83.81 ?
N5 C7 H7a . . . 109.82 ?
N5 C7 H7b . . . 110 ?
N5 C7 H7c . . . 109.3 ?
H7a C7 H7b . . . 109.54 ?
H7a C7 H7c . . . 108.91 ?
H7b C7 H7c . . . 109.24 ?
####################################################################### 
# 
# 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_Co1_RT_irr470nm_1stRUN
_audit_block_doi                 10.5517/ccdc.csd.cc2bwltn
_database_code_depnum_ccdc_archive 'CCDC 2171482'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2CC05134F 2022
loop_
_audit_author_name
_audit_author_address
'Krystyna Deresz'
;University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT234_Co1_RT_irr470nm_1stRUN 
;
PROBLEM: Large Hirshfeld Difference C4       --C5       .       0.32 Ang.  
RESPONSE: This is a room temp. structure, thus of lower precision.
;
_vrf_PLAT201_Co1_RT_irr470nm_1stRUN 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Anisotropic refinement was not possible for disordered part,
 and in JANA it is impossible to impose approximate isotropic atom.
;
_vrf_PLAT341_Co1_RT_irr470nm_1stRUN 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0275 Ang.  
RESPONSE: This is a room temp. structure, thus of lower precision.
;
_vrf_PLAT987_Co1_RT_irr470nm_1stRUN 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Anomalous signal for this sample is weak.
;
# end Validation Reply Form

#=======================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co1 N6 O6'
_chemical_formula_weight         342.21

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2

_cell_length_a                   12.9023(8)
_cell_length_b                   10.7957(6)
_cell_length_c                   9.8304(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1369.27(14)
_cell_formula_units_Z            4

_cell_measurement_temperature    298

_cell_measurement_reflns_used    2239
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      73.87

_exptl_crystal_density_diffrn    1.66
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    10.196
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.056
_exptl_crystal_colour            orange
_exptl_crystal_description       plate

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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  0.199
_exptl_absorpt_correction_T_max  0.565
#=======================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            5974
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_full        75.9
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12

#======================================================================

# REFINEMENT DATA

_reflns_number_total             2879
_reflns_number_gt                1951
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_gt          0.1898
_refine_ls_R_factor_all          0.1046
_refine_ls_wR_factor_ref         0.2032
_refine_ls_goodness_of_fit_ref   2.76
_refine_ls_goodness_of_fit_gt    2.90
_refine_ls_number_reflns         2424
_refine_ls_number_parameters     177
_refine_ls_number_restraints     1
_refine_ls_number_constraints    99
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0057
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;  931 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.594(11)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126
0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42449(10) 0.28256(12) 0.5053(3) Uani 0.0452(3) 4 1 d . . .
N1 N 0.4494(8) 0.4600(8) 0.4784(15) Uani 0.080(5) 4 1 d . . .
O1 O 0.4752(11) 0.5261(10) 0.5697(13) Uani 0.117(6) 4 1 d . . .
O2 O 0.4346(11) 0.5117(11) 0.3670(13) Uani 0.129(6) 4 1 d . . .
N2 N 0.2805(7) 0.3335(8) 0.5189(13) Uani 0.066(3) 4 1 d . . .
O3 O 0.2539(8) 0.3991(10) 0.6209(12) Uani 0.097(4) 4 1 d . . .
O4 O 0.2128(8) 0.3007(14) 0.4402(12) Uani 0.135(6) 4 1 d . . .
N3a N 0.376(2) 0.119(2) 0.548(2) Uani 0.065(5) 4 0.45(3) d . . .
O5a O 0.3011(8) 0.0994(8) 0.6388(10) Uani 0.065(5) 4 0.45(3) d . . .
O6a O 0.4017(15) 0.0217(13) 0.4714(17) Uani 0.065(5) 4 0.45(3) d . . .
O6b O 0.395(2) 0.106(3) 0.500(3) Uiso 0.112(7) 4 0.55(3) d . . .
N3b N 0.344(2) 0.043(3) 0.555(3) Uiso 0.112(7) 4 0.55(3) d . . .
O5b O 0.3011(8) 0.0994(8) 0.6388(10) Uiso 0.112(7) 4 0.55(3) d . . .
N4 N 0.4405(7) 0.3076(8) 0.7038(10) Uani 0.054(3) 4 1 d . . .
C1 C 0.4942(13) 0.2137(15) 0.7928(15) Uani 0.092(7) 4 1 d . . .
C2 C 0.6057(13) 0.1978(13) 0.751(2) Uani 0.103(7) 4 1 d . . .
C3 C 0.6142(10) 0.1526(13) 0.6115(19) Uani 0.079(5) 4 1 d . . .
N5 N 0.5824(6) 0.2318(7) 0.4992(18) Uani 0.073(3) 4 1 d . . .
C4 C 0.6023(14) 0.1543(16) 0.365(2) Uani 0.114(9) 4 1 d . . .
C5 C 0.5677(17) 0.2098(16) 0.2403(17) Uani 0.111(8) 4 1 d . . .
C6 C 0.4559(14) 0.1965(14) 0.2145(15) Uani 0.092(6) 4 1 d . . .
N6 N 0.3972(9) 0.2711(10) 0.3080(10) Uani 0.077(4) 4 1 d . . .
C7 C 0.6493(8) 0.3456(11) 0.496(2) Uani 0.122(8) 4 1 d . . .
H1a H 0.459003 0.135544 0.786038 Uiso 0.1109 4 1 d . . .
H1b H 0.491024 0.240176 0.885912 Uiso 0.1109 4 1 d . . .
H2a H 0.641145 0.275622 0.759302 Uiso 0.124 4 1 d . . .
H2b H 0.639012 0.140427 0.81175 Uiso 0.124 4 1 d . . .
H3a H 0.683381 0.123172 0.595613 Uiso 0.0944 4 1 d . . .
H3b H 0.580244 0.07382 0.604 Uiso 0.0944 4 1 d . . .
H4a H 0.674708 0.134775 0.357682 Uiso 0.137 4 1 d . . .
H4b H 0.571825 0.073599 0.373984 Uiso 0.137 4 1 d . . .
H5a H 0.585886 0.296076 0.239916 Uiso 0.133 4 1 d . . .
H5b H 0.605947 0.175606 0.165413 Uiso 0.133 4 1 d . . .
H6a H 0.436365 0.111176 0.224558 Uiso 0.1107 4 1 d . . .
H6b H 0.440758 0.221703 0.122942 Uiso 0.1107 4 1 d . . .
H7a H 0.717084 0.325723 0.529613 Uiso 0.1462 4 1 d . . .
H7b H 0.654667 0.375094 0.403993 Uiso 0.1462 4 1 d . . .
H7c H 0.618844 0.408744 0.551827 Uiso 0.1462 4 1 d . . .
H8a H 0.466489 0.380648 0.718988 Uiso 0.0813 4 1 d . . .
H8b H 0.380822 0.326588 0.739141 Uiso 0.0813 4 1 d . . .
H9a H 0.331343 0.259178 0.294501 Uiso 0.1161 4 1 d . . .
H9b H 0.389594 0.345215 0.274629 Uiso 0.1161 4 1 d . . .

#=======================================================================

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 1.960(9) ?
Co1 N2 . . 1.942(9) ?
Co1 N3a . . 1.92(2) ?
Co1 O6b . . 1.94(3) ?
Co1 N4 . . 1.983(10) ?
Co1 N6 . . 1.975(10) ?
N1 O1 . . 1.198(19) ?
N1 O2 . . 1.24(2) ?
N2 O4 . . 1.220(14) ?
N3a O6b . . 0.55(4) ?
N3a N3b . . 0.92(4) ?
O5a N3b . . 1.17(3) ?
O6a O6b . . 0.95(3) ?
O6a N3b . . 1.14(3) ?
O6b N3b . . 1.09(4) ?
N4 C1 . . 1.504(17) ?
N4 H8a . . 0.8695 ?
N4 H8b . . 0.8685 ?
C1 C2 . . 1.513(19) ?
C1 H1a . . 0.9623 ?
C1 H1b . . 0.9568 ?
C2 C3 . . 1.45(3) ?
C2 H2a . . 0.9563 ?
C2 H2b . . 0.9614 ?
C3 N5 . . 1.46(2) ?
C3 H3a . . 0.9649 ?
C3 H3b . . 0.9626 ?
N5 C7 . . 1.505(13) ?
C4 C5 . . 1.44(3) ?
C4 H4a . . 0.9635 ?
C4 H4b . . 0.9554 ?
C5 C6 . . 1.48(3) ?
C5 H5a . . 0.9575 ?
C5 H5b . . 0.9567 ?
C6 N6 . . 1.444(15) ?
C6 H6a . . 0.9558 ?
C6 H6b . . 0.9576 ?
N6 H9a . . 0.8694 ?
N6 H9b . . 0.8713 ?
C7 H7a . . 0.9602 ?
C7 H7b . . 0.96 ?
C7 H7c . . 0.9563 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . . . 83.7(4) ?
N1 Co1 N3a . . . 169.1(8) ?
N1 Co1 O6b . . . 170.4(10) ?
N1 Co1 N4 . . . 89.1(6) ?
N1 Co1 N6 . . . 87.5(7) ?
N2 Co1 N3a . . . 86.2(8) ?
N2 Co1 O6b . . . 95.3(8) ?
N2 Co1 N4 . . . 89.6(4) ?
N2 Co1 N6 . . . 85.1(4) ?
N3a Co1 O6b . . . 16.3(11) ?
N3a Co1 N4 . . . 86.8(7) ?
N3a Co1 N6 . . . 95.6(7) ?
O6b Co1 N4 . . . 100.4(9) ?
O6b Co1 N6 . . . 82.9(9) ?
N4 Co1 N6 . . . 174.0(4) ?
Co1 N1 O1 . . . 121.5(13) ?
Co1 N1 O2 . . . 122.5(11) ?
O1 N1 O2 . . . 115.9(10) ?
Co1 N2 O4 . . . 124.0(8) ?
Co1 N3a O6b . . . 84(4) ?
Co1 N3a N3b . . . 169(3) ?
O6b N3a N3b . . . 92(5) ?
O6b O6a N3b . . . 62(2) ?
Co1 O6b N3a . . . 79(4) ?
Co1 O6b O6a . . . 157(3) ?
Co1 O6b N3b . . . 136(3) ?
N3a O6b O6a . . . 123(5) ?
N3a O6b N3b . . . 58(4) ?
O6a O6b N3b . . . 67(3) ?
N3a N3b O5a . . . 78(3) ?
N3a N3b O6a . . . 80(3) ?
N3a N3b O6b . . . 30(2) ?
O5a N3b O6a . . . 159(3) ?
O5a N3b O6b . . . 108(3) ?
O6a N3b O6b . . . 51(2) ?
Co1 N4 C1 . . . 122.0(8) ?
Co1 N4 H8a . . . 109.3 ?
Co1 N4 H8b . . . 109.37 ?
C1 N4 H8a . . . 109.49 ?
C1 N4 H8b . . . 109.51 ?
H8a N4 H8b . . . 93.46 ?
N4 C1 C2 . . . 110.9(13) ?
N4 C1 H1a . . . 109.55 ?
N4 C1 H1b . . . 109.78 ?
C2 C1 H1a . . . 109.17 ?
C2 C1 H1b . . . 109.43 ?
H1a C1 H1b . . . 108 ?
C1 C2 C3 . . . 111.3(13) ?
C1 C2 H2a . . . 109.24 ?
C1 C2 H2b . . . 109.12 ?
C3 C2 H2a . . . 109.84 ?
C3 C2 H2b . . . 109.65 ?
H2a C2 H2b . . . 107.66 ?
C2 C3 N5 . . . 120.1(11) ?
C2 C3 H3a . . . 109.53 ?
C2 C3 H3b . . . 109.96 ?
N5 C3 H3a . . . 109.09 ?
N5 C3 H3b . . . 109.24 ?
H3a C3 H3b . . . 96.3 ?
C3 N5 C7 . . . 109.4(12) ?
C5 C4 H4a . . . 108.89 ?
C5 C4 H4b . . . 109.67 ?
H4a C4 H4b . . . 102 ?
C4 C5 C6 . . . 113.8(16) ?
C4 C5 H5a . . . 109.59 ?
C4 C5 H5b . . . 109.61 ?
C6 C5 H5a . . . 109.59 ?
C6 C5 H5b . . . 109.19 ?
H5a C5 H5b . . . 104.64 ?
C5 C6 N6 . . . 110.3(12) ?
C5 C6 H6a . . . 109.81 ?
C5 C6 H6b . . . 109.48 ?
N6 C6 H6a . . . 109.18 ?
N6 C6 H6b . . . 109.14 ?
H6a C6 H6b . . . 108.95 ?
Co1 N6 C6 . . . 124.8(8) ?
Co1 N6 H9a . . . 109.48 ?
Co1 N6 H9b . . . 109.36 ?
C6 N6 H9a . . . 109.48 ?
C6 N6 H9b . . . 109.5 ?
H9a N6 H9b . . . 88.13 ?
N5 C7 H7a . . . 109.2 ?
N5 C7 H7b . . . 109.14 ?
N5 C7 H7c . . . 109.47 ?
H7a C7 H7b . . . 109.46 ?
H7a C7 H7c . . . 109.77 ?
H7b C7 H7c . . . 109.79 ?
