# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_mo_20240822a_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2379836'
loop_
_audit_author_name
_audit_author_address
'Li-Mei Xu'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41 H33 Br2 Co3 N3 O13'
_chemical_formula_moiety         ?
_chemical_formula_weight         1112.31
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   16.924(2)
_cell_length_b                   24.938(4)
_cell_length_c                   17.141(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.327(4)
_cell_angle_gamma                90
_cell_volume                     6307.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4968
_cell_measurement_theta_min      2.8105
_cell_measurement_theta_max      27.3605
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            10753
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         33.342
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.440
_diffrn_reflns_point_group_measured_fraction_full 0.500
_reflns_number_total             10753
_reflns_number_gt                8057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 8.5.4.0/2024-05-04 && APEX5 2023.9-4'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10753
_refine_ls_number_parameters     586
_refine_ls_number_restraints     634
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.068(32)
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  3e-05
_twin_individual_twin_matrix_12  0.01457
_twin_individual_twin_matrix_13  -0.99271
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00045
_twin_individual_twin_matrix_23  0.00016
_twin_individual_twin_matrix_31  0.00015
_twin_individual_twin_matrix_32  0.99271
_twin_individual_twin_matrix_33  0.99606

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'
Br Br -0.2901 2.4595 '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'

_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_
_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
Br1 Br -0.3174(2) 0.0348(5) 0.3840(7) 0.081(2) Uani 0.78(3) 1 d D U P A 1
Br1A Br -0.3067(13) 0.0538(13) 0.4080(19) 0.073(4) Uani 0.22(3) 1 d D U P A 2
Br2 Br 0.6139(5) 0.2232(5) 0.3577(7) 0.088(2) Uani 0.532(19) 1 d D U P B 1
Br2A Br 0.5804(8) 0.2503(5) 0.3248(7) 0.092(3) Uani 0.468(19) 1 d D U P B 2
Co1 Co 0.181405 0.127009 0.430428 0.01600(15) Uani 1 1 d . . . . .
Co2 Co 0.67195(7) 0.38767(3) 0.72462(8) 0.01474(17) Uani 1 1 d . . . . .
Co3 Co -0.03243(7) 0.13378(4) 0.21926(8) 0.01603(18) Uani 1 1 d D . . . .
O1 O 0.0807(3) 0.0916(2) 0.4472(4) 0.0279(11) Uani 1 1 d . U . . .
O2 O 0.0779(3) -0.0583(2) 0.6366(4) 0.0285(11) Uani 1 1 d . U . . .
O3 O -0.0524(3) 0.1084(2) 0.3255(3) 0.0234(10) Uani 1 1 d . U . . .
O4 O 0.1067(3) 0.13851(16) 0.2952(3) 0.0159(9) Uani 1 1 d . . . . .
H4X H 0.113426 0.172170 0.293102 0.019 Uiso 1 1 calc R U . . .
O5 O 0.2912(4) 0.1682(2) 0.4388(4) 0.0303(11) Uani 1 1 d . U . . .
O6 O 0.7374(4) 0.4483(2) 0.9296(4) 0.0308(11) Uani 1 1 d . U . . .
O7 O 0.7425(4) 0.4532(2) 0.8009(4) 0.0319(12) Uani 1 1 d . U . . .
O8 O -0.0331(3) -0.05731(19) 0.6726(4) 0.0250(10) Uani 1 1 d . U . . .
O9 O 0.2773(4) 0.1639(2) 0.3022(4) 0.0302(12) Uani 1 1 d . U . . .
O10 O 0.6087(4) 0.3239(2) 0.6395(4) 0.0300(11) Uani 1 1 d . U . . .
O11 O 0.4628(3) 0.3312(2) 0.6058(4) 0.0281(11) Uani 1 1 d . U . . .
O12 O 0.1455(4) 0.2075(2) 0.4516(4) 0.0307(12) Uani 1 1 d D . . . .
H12A H 0.130(6) 0.224(2) 0.4027(14) 0.037 Uiso 1 1 d D U . . .
H12B H 0.1767(19) 0.2302(10) 0.4919(18) 0.037 Uiso 1 1 d D U . . .
O13 O -0.0461(3) 0.21585(17) 0.2522(4) 0.0306(12) Uani 1 1 d D . . . .
H13A H -0.074566 0.213424 0.281364 0.037 Uiso 1 1 d DR U . . .
H13B H -0.083189 0.230091 0.203111 0.037 Uiso 1 1 d DR U . . .
N1 N 0.7562(4) 0.3776(2) 0.0747(4) 0.0209(10) Uani 1 1 d . U . . .
N2 N 0.7416(4) 0.3900(2) 0.6474(4) 0.0197(11) Uani 1 1 d . U . . .
N3 N 1.3226(4) 0.3712(2) 0.6468(5) 0.0221(12) Uani 1 1 d . U . . .
C1 C -0.0502(4) 0.0594(3) 0.4437(5) 0.0256(13) Uani 1 1 d . U . . .
C2 C -0.1471(5) 0.0605(4) 0.4035(6) 0.0381(17) Uani 1 1 d . U . . .
H2 H -0.181670 0.082493 0.352736 0.046 Uiso 1 1 calc R U . . .
C3 C -0.1896(5) 0.0302(4) 0.4378(7) 0.0438(18) Uani 1 1 d D U . . .
C4 C -0.1435(5) -0.0019(4) 0.5118(6) 0.0381(17) Uani 1 1 d . U . . .
H4 H -0.175251 -0.022036 0.534677 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0466(5) -0.0043(3) 0.5539(6) 0.0284(13) Uani 1 1 d . U . . .
C6 C -0.0057(5) 0.0251(3) 0.5144(6) 0.0279(14) Uani 1 1 d . U . . .
H6 H 0.057782 0.021066 0.538270 0.034 Uiso 1 1 calc R U . . .
C7 C -0.0042(4) 0.0891(3) 0.4001(5) 0.0201(12) Uani 1 1 d . U . . .
C8 C 0.7982(5) 0.3335(3) 0.1276(5) 0.0284(15) Uani 1 1 d . U . . .
H8 H 0.795384 0.299677 0.100811 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8442(5) 0.3386(3) 0.2196(5) 0.0319(15) Uani 1 1 d . U . . .
H9 H 0.875877 0.308182 0.254206 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8470(4) 0.3842(2) 0.2634(4) 0.0178(11) Uani 1 1 d . U . . .
C11 C 0.8002(5) 0.4276(2) 0.2098(5) 0.0216(13) Uani 1 1 d . U . . .
H11 H 0.796822 0.460361 0.236183 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7582(5) 0.4227(2) 0.1170(5) 0.0225(13) Uani 1 1 d . U . . .
H12 H 0.729214 0.453502 0.081890 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0035(5) -0.0420(3) 0.6262(5) 0.0277(13) Uani 1 1 d . U . . .
C14 C 0.7550(5) 0.4340(3) 0.6122(5) 0.0252(14) Uani 1 1 d . U . . .
H14 H 0.728644 0.466231 0.618373 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8036(5) 0.4369(3) 0.5677(5) 0.0261(13) Uani 1 1 d . U . . .
H15 H 0.813751 0.470569 0.548085 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8380(4) 0.3897(3) 0.5515(5) 0.0185(11) Uani 1 1 d . U . . .
C17 C 0.8220(5) 0.3431(3) 0.5871(5) 0.0219(12) Uani 1 1 d . U . . .
H17 H 0.843461 0.309544 0.579013 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7752(4) 0.3460(2) 0.6339(5) 0.0188(12) Uani 1 1 d . U . . .
H18 H 0.766815 0.313603 0.658138 0.023 Uiso 1 1 calc R U . . .
C19 C 1.2829(4) 0.4193(3) 0.6486(5) 0.0233(13) Uani 1 1 d . U . . .
H19 H 1.320482 0.448327 0.682214 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1881(5) 0.4264(3) 0.6019(5) 0.0237(13) Uani 1 1 d . U . . .
H20 H 1.162087 0.459582 0.604668 0.028 Uiso 1 1 calc R U . . .
C21 C 1.1328(4) 0.3839(3) 0.5516(5) 0.0205(12) Uani 1 1 d . U . . .
C22 C 1.1753(4) 0.3347(3) 0.5539(5) 0.0247(14) Uani 1 1 d . U . . .
H22 H 1.140316 0.303993 0.523988 0.030 Uiso 1 1 calc R U . . .
C23 C 1.2681(4) 0.3323(3) 0.6002(5) 0.0279(14) Uani 1 1 d . U . . .
H23 H 1.295286 0.299333 0.598256 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3140(5) 0.1789(3) 0.3821(5) 0.0255(13) Uani 1 1 d . U . . .
C25 C 0.3983(5) 0.2124(3) 0.4135(6) 0.0330(15) Uani 1 1 d . U . . .
C26 C 0.4477(7) 0.2082(4) 0.3677(7) 0.049(2) Uani 1 1 d . U . . .
H26 H 0.427192 0.186554 0.315703 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5309(7) 0.2382(5) 0.4030(8) 0.065(2) Uani 1 1 d D U . . .
C28 C 0.5531(7) 0.2746(5) 0.4749(7) 0.052(2) Uani 1 1 d . U . . .
H28 H 0.605774 0.296390 0.496552 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4977(6) 0.2781(4) 0.5132(6) 0.0396(16) Uani 1 1 d . U . . .
C30 C 0.4201(5) 0.2483(3) 0.4808(5) 0.0230(12) Uani 1 1 d . U . . .
H30 H 0.381109 0.252644 0.505479 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7618(5) 0.4676(3) 0.8780(5) 0.0279(14) Uani 1 1 d . U . . .
H31 H 0.800818 0.497863 0.900393 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8961(4) 0.3875(2) 0.3617(5) 0.0205(11) Uani 1 1 d . U . . .
C33 C 0.9874(5) 0.3885(3) 0.4082(5) 0.0258(13) Uani 1 1 d . U . . .
C34 C 1.0339(5) 0.3889(3) 0.5045(5) 0.0239(12) Uani 1 1 d . U . . .
C35 C 0.9847(5) 0.3893(3) 0.5519(5) 0.0235(13) Uani 1 1 d . U . . .
C36 C 0.8885(5) 0.3901(3) 0.5006(5) 0.0233(12) Uani 1 1 d . U . . .
C37 C 0.8420(4) 0.3888(3) 0.4079(4) 0.0183(11) Uani 1 1 d . U . . .
C38 C 0.5251(5) 0.3136(3) 0.5930(6) 0.0302(14) Uani 1 1 d . U . . .
C39 C 1.0422(4) 0.3911(3) 0.3599(4) 0.0295(15) Uani 1 1 d . U . . .
H39A H 1.047569 0.355089 0.340201 0.044 Uiso 1 1 calc R U . . .
H39B H 1.102781 0.405238 0.400582 0.044 Uiso 1 1 calc R U . . .
H39C H 1.011715 0.414757 0.307762 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0321(5) 0.3881(3) 0.6538(5) 0.0336(18) Uani 1 1 d . U . . .
H40A H 1.011412 0.356829 0.673396 0.050 Uiso 1 1 calc R U . . .
H40B H 1.017493 0.420899 0.675658 0.050 Uiso 1 1 calc R U . . .
H40C H 1.097763 0.385910 0.677725 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7409(4) 0.3816(3) 0.3556(5) 0.0273(15) Uani 1 1 d . U . . .
H41A H 0.713309 0.413076 0.317649 0.041 Uiso 1 1 calc R U . . .
H41B H 0.716994 0.377476 0.397045 0.041 Uiso 1 1 calc R U . . .
H41C H 0.726475 0.349513 0.317994 0.041 Uiso 1 1 calc R U . . .


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
Br1 C3 1.895(7) . ?
Br1A C3 1.882(10) . ?
Br2 C27 1.946(10) . ?
Br2A C27 1.921(10) . ?
Co1 O4 2.046(4) . ?
Co1 O1 2.062(5) . ?
Co1 O5 2.066(5) . ?
Co1 O6 2.106(5) 4_454 ?
Co1 N1 2.160(6) 4_455 ?
Co1 O12 2.177(5) . ?
Co2 O2 2.066(5) 3 ?
Co2 O10 2.068(5) . ?
Co2 O7 2.068(5) . ?
Co2 O9 2.068(5) 4 ?
Co2 O4 2.101(4) 4 ?
Co2 N2 2.161(6) . ?
Co3 O4 2.062(5) . ?
Co3 O8 2.066(5) 2_554 ?
Co3 O11 2.095(6) 4_454 ?
Co3 O3 2.106(5) . ?
Co3 N3 2.143(6) 4_354 ?
Co3 O13 2.165(4) . ?
O1 C7 1.259(8) . ?
O2 C13 1.252(8) . ?
O3 C7 1.228(9) . ?
O5 C24 1.237(9) . ?
O6 C31 1.244(9) . ?
O7 C31 1.249(9) . ?
O8 C13 1.283(8) . ?
O9 C24 1.252(9) . ?
O10 C38 1.263(9) . ?
O11 C38 1.259(8) . ?
N1 C12 1.331(9) . ?
N1 C8 1.381(9) . ?
N2 C18 1.308(9) . ?
N2 C14 1.324(8) . ?
N3 C23 1.308(9) . ?
N3 C19 1.382(9) . ?
C1 C6 1.370(11) . ?
C1 C2 1.434(9) . ?
C1 C7 1.511(9) . ?
C2 C3 1.360(12) . ?
C3 C4 1.373(12) . ?
C4 C5 1.433(10) . ?
C5 C6 1.391(9) . ?
C5 C13 1.452(10) . ?
C8 C9 1.380(11) . ?
C9 C10 1.352(10) . ?
C10 C11 1.388(8) . ?
C10 C32 1.470(9) . ?
C11 C12 1.393(10) . ?
C14 C15 1.371(9) . ?
C15 C16 1.400(9) . ?
C16 C17 1.399(9) . ?
C16 C36 1.492(9) . ?
C17 C18 1.377(8) . ?
C19 C20 1.411(9) . ?
C20 C21 1.396(9) . ?
C21 C22 1.412(9) . ?
C21 C34 1.465(9) . ?
C22 C23 1.371(9) . ?
C24 C25 1.507(10) . ?
C25 C30 1.359(10) . ?
C25 C26 1.404(10) . ?
C26 C27 1.440(12) . ?
C27 C28 1.424(14) . ?
C28 C29 1.386(11) . ?
C29 C30 1.368(10) . ?
C29 C38 1.499(11) . ?
C32 C33 1.348(9) . ?
C32 C37 1.476(8) . ?
C33 C34 1.440(11) . ?
C33 C39 1.517(9) . ?
C34 C35 1.419(9) . ?
C35 C36 1.422(9) . ?
C35 C40 1.523(11) . ?
C36 C37 1.385(10) . ?
C37 C41 1.504(9) . ?

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
O4 Co1 O1 97.2(2) . . ?
O4 Co1 O5 92.5(2) . . ?
O1 Co1 O5 168.7(2) . . ?
O4 Co1 O6 98.50(19) . 4_454 ?
O1 Co1 O6 91.4(2) . 4_454 ?
O5 Co1 O6 92.9(2) . 4_454 ?
O4 Co1 N1 174.5(2) . 4_455 ?
O1 Co1 N1 83.0(2) . 4_455 ?
O5 Co1 N1 86.8(2) . 4_455 ?
O6 Co1 N1 87.0(2) 4_454 4_455 ?
O4 Co1 O12 89.5(2) . . ?
O1 Co1 O12 93.1(2) . . ?
O5 Co1 O12 81.1(2) . . ?
O6 Co1 O12 170.2(2) 4_454 . ?
N1 Co1 O12 85.0(2) 4_455 . ?
O2 Co2 O10 92.2(3) 3 . ?
O2 Co2 O7 86.9(2) 3 . ?
O10 Co2 O7 173.3(2) . . ?
O2 Co2 O9 171.0(2) 3 4 ?
O10 Co2 O9 87.8(2) . 4 ?
O7 Co2 O9 92.0(2) . 4 ?
O2 Co2 O4 100.90(18) 3 4 ?
O10 Co2 O4 85.99(19) . 4 ?
O7 Co2 O4 100.7(2) . 4 ?
O9 Co2 O4 88.11(19) 4 4 ?
O2 Co2 N2 89.5(2) 3 . ?
O10 Co2 N2 80.7(2) . . ?
O7 Co2 N2 92.7(2) . . ?
O9 Co2 N2 81.6(2) 4 . ?
O4 Co2 N2 163.4(2) 4 . ?
O4 Co3 O8 94.89(18) . 2_554 ?
O4 Co3 O11 94.29(18) . 4_454 ?
O8 Co3 O11 92.0(2) 2_554 4_454 ?
O4 Co3 O3 95.10(18) . . ?
O8 Co3 O3 94.8(2) 2_554 . ?
O11 Co3 O3 167.87(18) 4_454 . ?
O4 Co3 N3 177.0(2) . 4_354 ?
O8 Co3 N3 86.2(2) 2_554 4_354 ?
O11 Co3 N3 88.5(2) 4_454 4_354 ?
O3 Co3 N3 82.0(2) . 4_354 ?
O4 Co3 O13 90.95(17) . . ?
O8 Co3 O13 172.9(2) 2_554 . ?
O11 Co3 O13 83.6(2) 4_454 . ?
O3 Co3 O13 88.6(2) . . ?
N3 Co3 O13 88.1(2) 4_354 . ?
C7 O1 Co1 133.9(5) . . ?
C13 O2 Co2 132.7(5) . 3_445 ?
C7 O3 Co3 135.4(4) . . ?
Co1 O4 Co3 126.0(2) . . ?
Co1 O4 Co2 113.7(2) . 4_454 ?
Co3 O4 Co2 112.3(2) . 4_454 ?
C24 O5 Co1 132.0(5) . . ?
C31 O6 Co1 131.2(5) . 4 ?
C31 O7 Co2 131.9(5) . . ?
C13 O8 Co3 127.0(5) . 2 ?
C24 O9 Co2 134.4(5) . 4_454 ?
C38 O10 Co2 129.4(5) . . ?
C38 O11 Co3 130.8(5) . 4 ?
C12 N1 C8 116.6(6) . . ?
C12 N1 Co1 120.9(5) . 4_554 ?
C8 N1 Co1 122.3(5) . 4_554 ?
C18 N2 C14 115.3(6) . . ?
C18 N2 Co2 120.1(4) . . ?
C14 N2 Co2 124.5(5) . . ?
C23 N3 C19 116.9(6) . . ?
C23 N3 Co3 125.2(5) . 4_655 ?
C19 N3 Co3 118.0(4) . 4_655 ?
C6 C1 C2 116.1(6) . . ?
C6 C1 C7 123.4(6) . . ?
C2 C1 C7 119.9(6) . . ?
C3 C2 C1 120.3(7) . . ?
C2 C3 C4 122.7(7) . . ?
C2 C3 Br1A 114.8(9) . . ?
C4 C3 Br1A 118.6(9) . . ?
C2 C3 Br1 118.4(6) . . ?
C4 C3 Br1 118.8(6) . . ?
C3 C4 C5 118.9(7) . . ?
C6 C5 C4 116.8(7) . . ?
C6 C5 C13 122.3(6) . . ?
C4 C5 C13 120.2(6) . . ?
C1 C6 C5 124.9(6) . . ?
O3 C7 O1 128.0(6) . . ?
O3 C7 C1 117.8(5) . . ?
O1 C7 C1 114.2(6) . . ?
C9 C8 N1 119.8(7) . . ?
C10 C9 C8 124.0(7) . . ?
C9 C10 C11 115.7(6) . . ?
C9 C10 C32 122.0(6) . . ?
C11 C10 C32 122.3(6) . . ?
C10 C11 C12 119.7(6) . . ?
N1 C12 C11 123.9(6) . . ?
O2 C13 O8 125.0(6) . . ?
O2 C13 C5 117.3(6) . . ?
O8 C13 C5 117.7(6) . . ?
N2 C14 C15 125.6(7) . . ?
C14 C15 C16 119.1(7) . . ?
C17 C16 C15 115.1(6) . . ?
C17 C16 C36 123.3(6) . . ?
C15 C16 C36 121.6(6) . . ?
C18 C17 C16 120.0(6) . . ?
N2 C18 C17 124.8(6) . . ?
N3 C19 C20 121.8(6) . . ?
C21 C20 C19 119.1(6) . . ?
C20 C21 C22 117.7(6) . . ?
C20 C21 C34 120.9(6) . . ?
C22 C21 C34 121.2(6) . . ?
C23 C22 C21 118.5(6) . . ?
N3 C23 C22 125.9(7) . . ?
O5 C24 O9 128.0(6) . . ?
O5 C24 C25 116.3(6) . . ?
O9 C24 C25 115.7(6) . . ?
C30 C25 C26 122.3(7) . . ?
C30 C25 C24 119.0(6) . . ?
C26 C25 C24 118.5(6) . . ?
C25 C26 C27 116.9(8) . . ?
C28 C27 C26 119.0(8) . . ?
C28 C27 Br2A 118.9(7) . . ?
C26 C27 Br2A 117.3(7) . . ?
C28 C27 Br2 122.1(7) . . ?
C26 C27 Br2 118.6(7) . . ?
C29 C28 C27 119.7(8) . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 C38 119.9(7) . . ?
C28 C29 C38 119.4(7) . . ?
C25 C30 C29 120.7(6) . . ?
O6 C31 O7 129.4(6) . . ?
C33 C32 C10 121.3(6) . . ?
C33 C32 C37 121.0(6) . . ?
C10 C32 C37 117.7(5) . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 C39 120.6(6) . . ?
C34 C33 C39 119.2(6) . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 C21 121.2(6) . . ?
C33 C34 C21 117.8(6) . . ?
C34 C35 C36 117.4(6) . . ?
C34 C35 C40 122.0(6) . . ?
C36 C35 C40 120.6(6) . . ?
C37 C36 C35 123.0(6) . . ?
C37 C36 C16 120.3(6) . . ?
C35 C36 C16 116.7(6) . . ?
C36 C37 C32 117.6(5) . . ?
C36 C37 C41 121.9(6) . . ?
C32 C37 C41 120.1(6) . . ?
O11 C38 O10 126.4(7) . . ?
O11 C38 C29 117.1(7) . . ?
O10 C38 C29 116.5(6) . . ?

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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2379837'
loop_
_audit_author_name
_audit_author_address
'Li-Mei Xu'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Br Co N3 O4, 20[H2O]'
_chemical_formula_sum            'C32 H64 Br Co N3 O24'
_chemical_formula_weight         1013.70
_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 0.0181 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'
Br Br -0.6763 1.2805 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.1870(6)
_cell_length_b                   14.6764(6)
_cell_length_c                   23.0468(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5136.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6576
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      75.1780
_cell_measurement_theta_min      3.4590
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2124
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21937
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.881
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_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    -22.00   3.00   0.50    0.10    --   47.70  -6.00 114.00   50
  2  ω     37.00  68.00   0.50    0.40    --  106.49 -61.00 120.00   62
  3  ω    116.00 169.00   0.50    0.40    --  106.49  30.00   0.00  106
  4  ω    111.00 155.00   0.50    0.40    --  106.49 124.00  65.00   88
  5  ω    -17.00  10.00   0.50    0.10    --   47.70 -19.00-120.00   54
  6  ω    -27.00  18.00   0.50    0.10    --  -47.70  19.00 -90.00   90
  7  ω    -75.00 -49.00   0.50    0.10    --  -47.70 125.00  30.00   52
  8  ω    -91.00 -44.00   0.50    0.40    --  -86.25 134.00 -29.00   94
  9  ω    -42.00  26.00   0.50    0.10    --  -47.70  37.00  30.00  136
 10  ω   -150.00 -63.00   0.50    0.40    --  -86.25  -6.00 114.00  174
 11  ω   -119.00 -94.00   0.50    0.10    --  -47.70-125.00-150.00   50
 12  ω     36.00 110.00   0.50    0.40    --  106.49-125.00  90.00  148
 13  ω     72.00 109.00   0.50    0.40    --  106.49-125.00 120.00   74
 14  ω     35.00  68.00   0.50    0.40    --  106.49-125.00 120.00   66
 15  ω     76.00 101.00   0.50    0.40    --  106.49-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374374000
_diffrn_orient_matrix_UB_12      -0.0078471000
_diffrn_orient_matrix_UB_13      0.0619039000
_diffrn_orient_matrix_UB_21      -0.0943761000
_diffrn_orient_matrix_UB_22      -0.0020286000
_diffrn_orient_matrix_UB_23      0.0245224000
_diffrn_orient_matrix_UB_31      -0.0007168000
_diffrn_orient_matrix_UB_32      -0.1046392000
_diffrn_orient_matrix_UB_33      -0.0051831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3844
_reflns_number_total             5331
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00050(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.115
_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)+(0.1020P)²+0.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1876
_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. Others
 Fixed Sof: C9(0.5) H9(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
3.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18)
;
_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
Br1 Br 0.28071(4) 0.250000 1.00281(3) 0.1009(3) Uani 1 2 d S T P . .
Co1 Co 0.77201(4) 0.250000 1.16647(3) 0.0375(2) Uani 1 2 d S T P . .
O1 O 0.6289(3) 0.250000 1.0521(2) 0.1055(16) Uani 1 2 d S T P . .
O2 O 0.64424(19) 0.250000 1.14693(16) 0.0545(8) Uani 1 2 d S T P . .
O3 O 0.2509(2) 0.250000 1.23844(15) 0.0565(8) Uani 1 2 d S T P . .
O4 O 0.3840(2) 0.250000 1.27459(13) 0.0489(7) Uani 1 2 d S T P . .
N1 N 0.8588(2) 0.250000 1.09263(17) 0.0483(8) Uani 1 2 d S T P . .
N2 N 1.22172(16) 0.60068(17) 0.83770(12) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.5989(3) 0.250000 1.1014(2) 0.0513(11) Uani 1 2 d S T P . .
C2 C 0.5004(3) 0.250000 1.1094(2) 0.0468(10) Uani 1 2 d S T P . .
C2O C 1.07971(19) 0.33300(17) 0.93205(14) 0.0447(7) Uani 1 1 d . . . . .
C3 C 0.4459(3) 0.250000 1.0614(2) 0.0542(11) Uani 1 2 d S T P . .
H3 H 0.470417 0.250000 1.023504 0.065 Uiso 1 2 calc R U P . .
C4 C 0.3552(3) 0.250000 1.0689(2) 0.0567(11) Uani 1 2 d S T P . .
C5 C 0.3173(3) 0.250000 1.1241(2) 0.0522(11) Uani 1 2 d S T P . .
H5 H 0.255135 0.250000 1.128525 0.063 Uiso 1 2 calc R U P . .
C6 C 0.3718(3) 0.250000 1.1720(2) 0.0440(10) Uani 1 2 d S T P . .
C7 C 0.4635(3) 0.250000 1.16497(18) 0.0416(9) Uani 1 2 d S T P . .
H7 H 0.500684 0.250000 1.198114 0.050 Uiso 1 2 calc R U P . .
C8 C 0.3336(3) 0.250000 1.2315(2) 0.0449(10) Uani 1 2 d S T P . .
C9 C 0.9451(4) 0.2307(6) 1.1014(3) 0.055(3) Uani 0.5 1 d . . P . .
H9 H 0.963593 0.196793 1.136962 0.066 Uiso 0.5 1 calc R U P . .
C10 C 1.0071(4) 0.250000 1.0578(3) 0.096(2) Uani 1 2 d S T P . .
H10 H 1.071221 0.249997 1.067564 0.115 Uiso 1 2 calc R U P . .
C11 C 0.9818(3) 0.250000 1.0011(2) 0.0475(10) Uani 1 2 d S T P . .
C12 C 0.8927(4) 0.250000 0.9915(3) 0.0891(19) Uani 1 2 d S T P . .
H12 H 0.870587 0.250000 0.952959 0.107 Uiso 1 2 calc R U P . .
C13 C 0.8353(4) 0.250000 1.0377(3) 0.0850(18) Uani 1 2 d S T P . .
H13 H 0.774066 0.250000 1.029314 0.102 Uiso 1 2 calc R U P . .
C14 C 1.1668(3) 0.5516(2) 0.80635(18) 0.0722(11) Uani 1 1 d . . . . .
H14 H 1.142179 0.578479 0.772542 0.087 Uiso 1 1 calc R U . . .
C15 C 1.1429(3) 0.4632(2) 0.81986(18) 0.0754(12) Uani 1 1 d . . . . .
H15 H 1.102165 0.431242 0.796110 0.090 Uiso 1 1 calc R U . . .
C16 C 1.17865(19) 0.42192(17) 0.86800(14) 0.0434(7) Uani 1 1 d . . . . .
C17 C 1.2403(3) 0.4710(2) 0.8978(2) 0.0730(11) Uani 1 1 d . . . . .
H17 H 1.269308 0.444272 0.930136 0.088 Uiso 1 1 calc R U . . .
C18 C 1.2606(2) 0.5585(2) 0.8817(2) 0.0703(12) Uani 1 1 d . . . . .
H18 H 1.304534 0.590340 0.902953 0.084 Uiso 1 1 calc R U . . .
C19 C 1.0477(3) 0.250000 0.9530(2) 0.0460(10) Uani 1 2 d S T P . .
C21 C 1.14476(19) 0.33236(17) 0.88856(14) 0.0432(7) Uani 1 1 d . . . . .
C22 C 1.1780(3) 0.250000 0.86637(19) 0.0434(9) Uani 1 2 d S T P . .
C23 C 1.0451(3) 0.4209(2) 0.95536(19) 0.0747(12) Uani 1 1 d . . . . .
H23A H 1.074635 0.471785 0.935938 0.112 Uiso 1 1 calc R U . . .
H23B H 0.981564 0.424451 0.948254 0.112 Uiso 1 1 calc R U . . .
H23C H 1.056338 0.424004 0.997180 0.112 Uiso 1 1 calc R U . . .
C24 C 1.2496(4) 0.250000 0.8213(3) 0.0724(17) Uani 1 2 d S T P . .
H24A H 1.264463 0.312946 0.811019 0.109 Uiso 0.5 1 calc R U P . .
H24B H 1.301920 0.219443 0.836846 0.109 Uiso 0.5 1 calc R U P . .
H24C H 1.229126 0.217611 0.786653 0.109 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.897(5) . ?
Co1 O2 1.992(3) . ?
Co1 O3 2.215(4) 6_658 ?
Co1 O4 2.177(3) 6_658 ?
Co1 N1 2.153(4) . ?
Co1 N2 2.196(3) 3_747 ?
Co1 N2 2.196(3) 5_767 ?
O1 C1 1.225(6) . ?
O2 C1 1.255(6) . ?
O3 C8 1.266(5) . ?
O4 C8 1.254(5) . ?
N1 C9 1.355(7) 7_565 ?
N1 C9 1.355(7) . ?
N1 C13 1.315(7) . ?
N2 C14 1.318(4) . ?
N2 C18 1.326(4) . ?
C1 C2 1.508(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.397(6) . ?
C2O C19 1.398(3) . ?
C2O C21 1.407(4) . ?
C2O C23 1.492(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(6) . ?
C4 C5 1.396(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 C7 1.402(6) . ?
C6 C8 1.489(6) . ?
C7 H7 0.9500 . ?
C9 C9 0.566(17) 7_565 ?
C9 H9 1.0000 . ?
C9 C10 1.406(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.362(8) . ?
C11 C12 1.370(7) . ?
C11 C19 1.494(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 C17 1.367(5) . ?
C16 C21 1.489(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9500 . ?
C21 C22 1.406(3) . ?
C22 C24 1.504(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24A 0.9800 7_565 ?
C24 H24B 0.9800 . ?
C24 H24B 0.9800 7_565 ?
C24 H24C 0.9800 7_565 ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 94.75(14) . 6_658 ?
O2 Co1 O4 154.46(14) . 6_658 ?
O2 Co1 N1 114.70(15) . . ?
O2 Co1 N2 91.85(7) . 5_767 ?
O2 Co1 N2 91.85(7) . 3_747 ?
O4 Co1 O3 59.71(11) 6_658 6_658 ?
O4 Co1 N2 89.62(7) 6_658 5_767 ?
O4 Co1 N2 89.62(7) 6_658 3_747 ?
N1 Co1 O3 150.56(14) . 6_658 ?
N1 Co1 O4 90.85(13) . 6_658 ?
N1 Co1 N2 86.50(7) . 5_767 ?
N1 Co1 N2 86.50(7) . 3_747 ?
N2 Co1 O3 92.84(8) 3_747 6_658 ?
N2 Co1 O3 92.84(8) 5_767 6_658 ?
N2 Co1 N2 172.94(14) 3_747 5_767 ?
C1 O2 Co1 136.3(3) . . ?
C8 O3 Co1 88.9(3) . 6_558 ?
C8 O4 Co1 91.0(3) . 6_558 ?
C9 N1 Co1 118.3(4) 7_565 . ?
C9 N1 Co1 118.3(4) . . ?
C9 N1 C9 24.1(7) . 7_565 ?
C13 N1 Co1 126.5(3) . . ?
C13 N1 C9 113.9(5) . . ?
C13 N1 C9 113.9(5) . 7_565 ?
C14 N2 Co1 123.3(2) . 5_767 ?
C14 N2 C18 116.5(3) . . ?
C18 N2 Co1 118.6(2) . 5_767 ?
O1 C1 O2 124.9(4) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 C2 116.2(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 119.5(4) . . ?
C7 C2 C1 120.7(4) . . ?
C19 C2O C21 119.0(3) . . ?
C19 C2O C23 120.4(3) . . ?
C21 C2O C23 120.6(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Br1 119.5(4) . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 Br1 119.0(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 C8 120.3(4) . . ?
C7 C6 C8 119.5(4) . . ?
C2 C7 C6 120.3(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 C6 120.2(4) . . ?
O4 C8 O3 120.4(4) . . ?
O4 C8 C6 119.5(4) . . ?
N1 C9 H9 119.9 . . ?
N1 C9 C10 120.0(6) . . ?
C9 C9 N1 78.0(3) 7_565 . ?
C9 C9 H9 119.9 7_565 . ?
C9 C9 C10 78.4(3) 7_565 . ?
C10 C9 H9 119.9 . . ?
C9 C10 C9 23.2(7) . 7_565 ?
C9 C10 H10 119.4 . . ?
C9 C10 H10 119.4 7_565 . ?
C11 C10 C9 119.8(5) . 7_565 ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 115.7(5) . . ?
C10 C11 C19 121.5(4) . . ?
C12 C11 C19 122.8(5) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
N1 C13 C12 124.9(5) . . ?
N1 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
N2 C14 H14 118.1 . . ?
N2 C14 C15 123.7(4) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C21 120.6(3) . . ?
C17 C16 C15 116.3(3) . . ?
C17 C16 C21 122.8(3) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
N2 C18 C17 122.9(3) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C2O C19 C2O 121.3(4) 7_565 . ?
C2O C19 C11 119.32(19) . . ?
C2O C19 C11 119.32(19) 7_565 . ?
C2O C21 C16 117.6(2) . . ?
C22 C21 C2O 121.1(3) . . ?
C22 C21 C16 121.2(3) . . ?
C21 C22 C21 118.5(4) 7_565 . ?
C21 C22 C24 120.74(18) . . ?
C21 C22 C24 120.73(18) 7_565 . ?
C2O C23 H23A 109.5 . . ?
C2O C23 H23B 109.5 . . ?
C2O C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24A 109.470(6) . 7_565 ?
C22 C24 H24B 109.5(3) . 7_565 ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5(3) . 7_565 ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24A 141.0 . 7_565 ?
H24A C24 H24B 58.0 . 7_565 ?
H24A C24 H24B 109.5 7_565 7_565 ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 7_565 7_565 ?
H24A C24 H24C 54.5 . 7_565 ?
H24B C24 H24A 58.0 . 7_565 ?
H24B C24 H24B 54.5 . 7_565 ?
H24B C24 H24C 109.5 7_565 7_565 ?
H24B C24 H24C 141.0 . 7_565 ?
H24B C24 H24C 109.5 . . ?
H24C C24 H24A 54.5 . 7_565 ?
H24C C24 H24B 141.0 . 7_565 ?
H24C C24 H24C 58.0 . 7_565 ?

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
Br1 C4 C5 C6 180.000(2) . . . . ?
Co1 O2 C1 O1 0.000(3) . . . . ?
Co1 O2 C1 C2 180.000(2) . . . . ?
Co1 O3 C8 O4 0.000(2) 6_558 . . . ?
Co1 O3 C8 C6 180.000(2) 6_558 . . . ?
Co1 O4 C8 O3 0.000(2) 6_558 . . . ?
Co1 O4 C8 C6 180.000(2) 6_558 . . . ?
Co1 N1 C9 C9 -96.6(2) . . . 7_565 ?
Co1 N1 C9 C10 -165.5(4) . . . . ?
Co1 N1 C13 C12 180.000(2) . . . . ?
Co1 N2 C14 C15 -159.9(4) 5_767 . . . ?
Co1 N2 C18 C17 160.6(4) 5_767 . . . ?
O1 C1 C2 C3 0.000(3) . . . . ?
O1 C1 C2 C7 180.000(2) . . . . ?
O2 C1 C2 C3 180.000(2) . . . . ?
O2 C1 C2 C7 0.000(2) . . . . ?
N1 C9 C10 C9 68.6(6) . . . 7_565 ?
N1 C9 C10 C11 -28.1(8) . . . . ?
N2 C14 C15 C16 -1.1(7) . . . . ?
C1 C2 C3 C4 180.000(2) . . . . ?
C1 C2 C7 C6 180.000(2) . . . . ?
C2 C3 C4 Br1 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(3) . . . . ?
C2O C21 C22 C21 0.1(6) . . . 7_565 ?
C2O C21 C22 C24 -178.0(5) . . . . ?
C3 C2 C7 C6 0.000(2) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
C4 C5 C6 C7 0.000(2) . . . . ?
C4 C5 C6 C8 180.000(2) . . . . ?
C5 C6 C7 C2 0.000(2) . . . . ?
C5 C6 C8 O3 0.000(2) . . . . ?
C5 C6 C8 O4 180.000(2) . . . . ?
C7 C2 C3 C4 0.000(2) . . . . ?
C7 C6 C8 O3 180.000(2) . . . . ?
C7 C6 C8 O4 0.000(2) . . . . ?
C8 C6 C7 C2 180.000(2) . . . . ?
C9 N1 C9 C10 -68.9(6) 7_565 . . . ?
C9 N1 C13 C12 13.2(4) 7_565 . . . ?
C9 N1 C13 C12 -13.2(4) . . . . ?
C9 C9 C10 C11 -96.8(3) 7_565 . . . ?
C9 C10 C11 C12 -13.4(4) 7_565 . . . ?
C9 C10 C11 C12 13.4(4) . . . . ?
C9 C10 C11 C19 166.6(4) 7_565 . . . ?
C9 C10 C11 C19 -166.6(4) . . . . ?
C10 C11 C12 C13 0.000(3) . . . . ?
C10 C11 C19 C2O 88.2(4) . . . 7_565 ?
C10 C11 C19 C2O -88.2(4) . . . . ?
C11 C12 C13 N1 0.000(3) . . . . ?
C12 C11 C19 C2O -91.8(4) . . . 7_565 ?
C12 C11 C19 C2O 91.8(4) . . . . ?
C13 N1 C9 C9 95.4(2) . . . 7_565 ?
C13 N1 C9 C10 26.6(7) . . . . ?
C14 N2 C18 C17 -5.6(6) . . . . ?
C14 C15 C16 C17 -3.5(6) . . . . ?
C14 C15 C16 C21 171.0(4) . . . . ?
C15 C16 C17 C18 3.5(6) . . . . ?
C15 C16 C21 C2O -94.4(4) . . . . ?
C15 C16 C21 C22 87.1(5) . . . . ?
C16 C17 C18 N2 1.1(7) . . . . ?
C16 C21 C22 C21 178.5(2) . . . 7_565 ?
C16 C21 C22 C24 0.4(7) . . . . ?
C17 C16 C21 C2O 79.7(4) . . . . ?
C17 C16 C21 C22 -98.7(5) . . . . ?
C18 N2 C14 C15 5.6(6) . . . . ?
C19 C2O C21 C16 -178.9(3) . . . . ?
C19 C2O C21 C22 -0.4(5) . . . . ?
C19 C11 C12 C13 180.000(2) . . . . ?
C21 C2O C19 C2O 0.7(6) . . . 7_565 ?
C21 C2O C19 C11 177.1(4) . . . . ?
C21 C16 C17 C18 -170.9(4) . . . . ?
C23 C2O C19 C2O -179.5(3) . . . 7_565 ?
C23 C2O C19 C11 -3.1(6) . . . . ?
C23 C2O C21 C16 1.4(5) . . . . ?
C23 C2O C21 C22 179.8(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.114 -0.100 0.373 2827 767 '80 H2O '

_platon_squeeze_void_probe_radius 1.20
_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 2.406
_oxdiff_exptl_absorpt_empirical_full_min 0.651
