# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Co5
_database_code_depnum_ccdc_archive 'CCDC 2124398'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H59 Cl2 Co N3 O4'
_chemical_formula_sum            'C57 H59 Cl2 Co N3 O5'
_chemical_formula_weight         995.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5954(3)
_cell_length_b                   35.3574(12)
_cell_length_c                   16.2139(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.772(3)
_cell_angle_gamma                90
_cell_volume                     5403.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13129
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.4260
_cell_measurement_theta_min      3.5570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50485
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  24.00   0.50   17.00    --  -14.80  45.00 120.00   86
  2  ω     49.00  74.00   0.50   17.00    --  -14.80  45.00 120.00   50
  3  ω   -104.00  74.00   0.50   17.00    --  -14.80  45.00   0.00  356
  4  ω    -64.00   0.00   0.50   17.00    --  -14.80  45.00  60.00  128
  5  ω    -72.00 -47.00   0.50   17.00    --  -14.80  45.00 150.00   50
  6  ω    -27.00  -1.00   0.50   17.00    --  -14.80  45.00 150.00   52
  7  ω    -60.00 -30.00   0.50   17.00    --  -14.80  45.00 120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0356094000
_diffrn_orient_matrix_UB_12      -0.0121549000
_diffrn_orient_matrix_UB_13      -0.0319838000
_diffrn_orient_matrix_UB_21      0.0520110000
_diffrn_orient_matrix_UB_22      0.0039447000
_diffrn_orient_matrix_UB_23      -0.0246705000
_diffrn_orient_matrix_UB_31      0.0410546000
_diffrn_orient_matrix_UB_32      -0.0154682000
_diffrn_orient_matrix_UB_33      0.0187611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9299
_reflns_number_total             12395
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         12395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+1.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C22(H22), C14(H14), C24(H24), C38(H38), C40(H40), C6(H6),
 C41(H41), C4(H4), C34(H34), C25(H25), C18(H18), C28(H28), C5(H5), C37(H37),
 C49(H49), C27(H27), C44(H44), C43(H43), C19(H19), C51(H51), C35(H35)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C),
 C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C46(H46A,H46B,H46C), C45(H45A,H45B,
 H45C), C55(H55A,H55B,H55C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49987(2) 0.64766(2) 0.39824(2) 0.02479(8) Uani 1 1 d . . . . .
Cl2 Cl 0.70891(5) 0.61945(2) 0.39443(3) 0.03298(12) Uani 1 1 d . . . . .
Cl1 Cl 0.46418(5) 0.70152(2) 0.31881(3) 0.03608(13) Uani 1 1 d . . . . .
N3 N 0.35695(16) 0.60682(4) 0.32160(10) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.30982(15) 0.65139(4) 0.43778(10) 0.0258(3) Uani 1 1 d . . . . .
O1 O 1.14955(16) 0.80369(5) 0.38153(10) 0.0453(4) Uani 1 1 d . . . . .
N1 N 0.55041(15) 0.67078(4) 0.52758(10) 0.0247(3) Uani 1 1 d . . . . .
O3 O 1.09043(17) 0.49004(5) 0.70611(12) 0.0527(4) Uani 1 1 d . . . . .
O2 O 0.37593(16) 0.83370(6) 0.70809(11) 0.0573(5) Uani 1 1 d . . . . .
O4 O 0.2087(2) 0.60018(6) 0.78407(12) 0.0626(5) Uani 1 1 d . . . . .
C8 C 0.22483(19) 0.61056(5) 0.32477(12) 0.0281(4) Uani 1 1 d . . . . .
C7 C 0.19340(19) 0.63688(6) 0.39038(12) 0.0278(4) Uani 1 1 d . . . . .
C47 C 0.40077(19) 0.57739(5) 0.27077(12) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.5609(2) 0.60677(6) 0.66777(13) 0.0320(4) Uani 1 1 d . . . . .
C3 C 0.30144(19) 0.67143(6) 0.50666(12) 0.0290(4) Uani 1 1 d . . . . .
C12 C 0.89093(18) 0.71596(5) 0.62846(12) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.938224 0.738870 0.627570 0.031 Uiso 1 1 calc R . . . .
C23 C 0.80445(19) 0.76206(5) 0.47662(12) 0.0267(4) Uani 1 1 d . . . . .
C16 C 0.69299(19) 0.74337(5) 0.51815(12) 0.0255(4) Uani 1 1 d . . . . .
H16 H 0.623451 0.731833 0.473231 0.031 Uiso 1 1 calc R . . . .
C13 C 0.95313(18) 0.68790(6) 0.68233(12) 0.0268(4) Uani 1 1 d . . . . .
C10 C 0.69036(18) 0.67666(5) 0.57747(11) 0.0244(4) Uani 1 1 d . . . . .
C15 C 0.7560(2) 0.64644(5) 0.62632(12) 0.0260(4) Uani 1 1 d . . . . .
C2 C 0.44160(19) 0.68082(5) 0.55850(12) 0.0275(4) Uani 1 1 d . . . . .
C11 C 0.75953(19) 0.71122(5) 0.57522(11) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.6835(2) 0.60782(5) 0.62068(13) 0.0291(4) Uani 1 1 d . . . . .
H32 H 0.641922 0.604024 0.561315 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5849(2) 0.80391(6) 0.69156(13) 0.0325(4) Uani 1 1 d . . . . .
H21 H 0.624460 0.812315 0.745189 0.039 Uiso 1 1 calc R . . . .
C22 C 0.66555(19) 0.78254(5) 0.64706(12) 0.0283(4) Uani 1 1 d . . . . .
H22 H 0.758379 0.776478 0.671559 0.034 Uiso 1 1 calc R . . . .
C17 C 0.61100(19) 0.76981(5) 0.56618(12) 0.0269(4) Uani 1 1 d . . . . .
C14 C 0.8866(2) 0.65283(5) 0.67860(12) 0.0281(4) Uani 1 1 d . . . . .
H14 H 0.930294 0.633167 0.711798 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8763(2) 0.79482(6) 0.50657(13) 0.0323(4) Uani 1 1 d . . . . .
H24 H 0.848226 0.808024 0.550315 0.039 Uiso 1 1 calc R . . . .
C48 C 0.4458(2) 0.54355(6) 0.31199(13) 0.0343(5) Uani 1 1 d . . . . .
C38 C 0.5724(2) 0.61985(6) 0.74915(14) 0.0393(5) Uani 1 1 d . . . . .
H38 H 0.657954 0.630099 0.776343 0.047 Uiso 1 1 calc R . . . .
C9 C 0.1035(2) 0.58906(6) 0.27429(14) 0.0374(5) Uani 1 1 d . . . . .
H9A H 0.138667 0.572247 0.236423 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.037436 0.606492 0.242779 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.056712 0.574680 0.311322 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.8760(2) 0.56552(6) 0.58816(14) 0.0350(5) Uani 1 1 d . . . . .
H40 H 0.865270 0.578006 0.536877 0.042 Uiso 1 1 calc R . . . .
C39 C 0.7905(2) 0.57577(5) 0.64463(13) 0.0315(4) Uani 1 1 d . . . . .
C6 C 0.0598(2) 0.64360(6) 0.40817(13) 0.0346(5) Uani 1 1 d . . . . .
H6 H -0.020736 0.633842 0.373891 0.042 Uiso 1 1 calc R . . . .
C1 C 0.4432(2) 0.69845(6) 0.64179(13) 0.0364(5) Uani 1 1 d . . . . .
H1A H 0.395216 0.682227 0.674899 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.395908 0.722470 0.634396 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.539580 0.702038 0.669943 0.055 Uiso 1 1 calc GR . . . .
C52 C 0.4031(2) 0.58278(6) 0.18613(13) 0.0346(5) Uani 1 1 d . . . . .
C41 C 0.9772(2) 0.53715(6) 0.60597(14) 0.0373(5) Uani 1 1 d . . . . .
H41 H 1.032955 0.530726 0.566924 0.045 Uiso 1 1 calc R . . . .
C4 C 0.1707(2) 0.67908(6) 0.52804(13) 0.0357(5) Uani 1 1 d . . . . .
H4 H 0.164914 0.693394 0.575398 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4463(2) 0.81298(7) 0.65750(14) 0.0404(5) Uani 1 1 d . . . . .
C26 C 1.0328(2) 0.78908(6) 0.40796(13) 0.0339(5) Uani 1 1 d . . . . .
C34 C 0.4294(2) 0.59253(6) 0.62823(15) 0.0404(5) Uani 1 1 d . . . . .
H34 H 0.418776 0.583784 0.573313 0.048 Uiso 1 1 calc R . . . .
C25 C 0.9885(2) 0.80820(6) 0.47270(14) 0.0363(5) Uani 1 1 d . . . . .
H25 H 1.034735 0.830273 0.493670 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4735(2) 0.78037(7) 0.53191(14) 0.0411(5) Uani 1 1 d . . . . .
H18 H 0.435195 0.773031 0.477293 0.049 Uiso 1 1 calc R . . . .
C28 C 0.8461(2) 0.74414(6) 0.40892(13) 0.0332(4) Uani 1 1 d . . . . .
H28 H 0.796492 0.722878 0.385842 0.040 Uiso 1 1 calc R . . . .
C42 C 0.9944(2) 0.51865(6) 0.68162(15) 0.0397(5) Uani 1 1 d . . . . .
C5 C 0.0487(2) 0.66501(7) 0.47758(14) 0.0377(5) Uani 1 1 d . . . . .
H5 H -0.039831 0.670007 0.490587 0.045 Uiso 1 1 calc R . . . .
C31 C 1.0899(2) 0.69523(6) 0.74351(14) 0.0372(5) Uani 1 1 d . . . . .
H31A H 1.130350 0.718680 0.729606 0.056 Uiso 1 1 calc GR . . . .
H31B H 1.155381 0.674998 0.740298 0.056 Uiso 1 1 calc GR . . . .
H31C H 1.070774 0.696668 0.799466 0.056 Uiso 1 1 calc GR . . . .
C56 C 0.3575(2) 0.61939(6) 0.14040(14) 0.0401(5) Uani 1 1 d . . . . .
H56A H 0.427217 0.626360 0.106800 0.048 Uiso 1 1 calc R . . . .
H56B H 0.355398 0.639279 0.181358 0.048 Uiso 1 1 calc R . . . .
C53 C 0.4552(2) 0.53899(7) 0.40549(14) 0.0411(5) Uani 1 1 d . . . . .
H53A H 0.487751 0.562655 0.432698 0.049 Uiso 1 1 calc R . . . .
H53B H 0.526030 0.519904 0.425594 0.049 Uiso 1 1 calc R . . . .
C37 C 0.4583(3) 0.61802(7) 0.79144(15) 0.0452(6) Uani 1 1 d . . . . .
H37 H 0.468334 0.626484 0.846540 0.054 Uiso 1 1 calc R . . . .
C49 C 0.4856(3) 0.51436(6) 0.26436(16) 0.0454(6) Uani 1 1 d . . . . .
H49 H 0.511658 0.491275 0.290194 0.054 Uiso 1 1 calc R . . . .
C36 C 0.3292(3) 0.60331(7) 0.74982(16) 0.0462(6) Uani 1 1 d . . . . .
C30 C 1.2217(2) 0.77957(8) 0.33320(14) 0.0469(6) Uani 1 1 d . . . . .
H30A H 1.161343 0.774420 0.280163 0.070 Uiso 1 1 calc GR . . . .
H30B H 1.245464 0.756262 0.362876 0.070 Uiso 1 1 calc GR . . . .
H30C H 1.306838 0.791740 0.323950 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.9597(2) 0.75707(6) 0.37469(14) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.986401 0.744380 0.329871 0.046 Uiso 1 1 calc R . . . .
C44 C 0.8091(3) 0.55645(6) 0.72007(15) 0.0432(5) Uani 1 1 d . . . . .
H44 H 0.752499 0.562486 0.758899 0.052 Uiso 1 1 calc R . . . .
C43 C 0.9105(3) 0.52829(7) 0.73897(16) 0.0485(6) Uani 1 1 d . . . . .
H43 H 0.922073 0.515863 0.790346 0.058 Uiso 1 1 calc R . . . .
C54 C 0.3170(2) 0.52786(7) 0.43209(15) 0.0477(6) Uani 1 1 d . . . . .
H54A H 0.281395 0.505008 0.403776 0.072 Uiso 1 1 calc GR . . . .
H54B H 0.248635 0.547733 0.417613 0.072 Uiso 1 1 calc GR . . . .
H54C H 0.333720 0.523809 0.491673 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.3909(2) 0.80159(8) 0.57652(15) 0.0499(6) Uani 1 1 d . . . . .
H19 H 0.298560 0.808119 0.551951 0.060 Uiso 1 1 calc R . . . .
C51 C 0.4481(3) 0.55266(7) 0.14224(15) 0.0468(6) Uani 1 1 d . . . . .
H51 H 0.451292 0.555817 0.085672 0.056 Uiso 1 1 calc R . . . .
C35 C 0.3151(2) 0.59110(7) 0.66842(17) 0.0489(6) Uani 1 1 d . . . . .
H35 H 0.228414 0.581857 0.640348 0.059 Uiso 1 1 calc R . . . .
C50 C 0.4882(3) 0.51829(7) 0.17971(16) 0.0517(6) Uani 1 1 d . . . . .
C57 C 0.2127(3) 0.61672(8) 0.08376(16) 0.0530(6) Uani 1 1 d . . . . .
H57A H 0.211294 0.595598 0.046407 0.080 Uiso 1 1 calc GR . . . .
H57B H 0.193927 0.639571 0.051639 0.080 Uiso 1 1 calc GR . . . .
H57C H 0.141329 0.613293 0.117440 0.080 Uiso 1 1 calc GR . . . .
C46 C 1.1636(3) 0.47563(8) 0.6450(2) 0.0650(8) Uani 1 1 d . . . . .
H46A H 1.096378 0.466453 0.597819 0.098 Uiso 1 1 calc GR . . . .
H46B H 1.224343 0.455293 0.668730 0.098 Uiso 1 1 calc GR . . . .
H46C H 1.219679 0.495354 0.626875 0.098 Uiso 1 1 calc GR . . . .
C45 C 0.2232(4) 0.60810(10) 0.86952(19) 0.0748(9) Uani 1 1 d . . . . .
H45A H 0.247493 0.634267 0.879273 0.112 Uiso 1 1 calc GR . . . .
H45B H 0.296838 0.592554 0.900575 0.112 Uiso 1 1 calc GR . . . .
H45C H 0.135357 0.602925 0.887537 0.112 Uiso 1 1 calc GR . . . .
C55 C 0.5380(4) 0.48601(9) 0.1310(2) 0.0860(11) Uani 1 1 d . . . . .
H55A H 0.636741 0.481238 0.152073 0.129 Uiso 1 1 calc GR . . . .
H55B H 0.524839 0.492650 0.072639 0.129 Uiso 1 1 calc GR . . . .
H55C H 0.484046 0.463699 0.137409 0.129 Uiso 1 1 calc GR . . . .
C29 C 0.2252(3) 0.83669(13) 0.6839(2) 0.0954(14) Uani 1 1 d . . . . .
H29A H 0.202151 0.850110 0.631654 0.143 Uiso 1 1 calc GR . . . .
H29B H 0.187911 0.850128 0.726411 0.143 Uiso 1 1 calc GR . . . .
H29C H 0.184433 0.811826 0.677364 0.143 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2512(5) . ?
Co1 Cl1 2.2887(6) . ?
Co1 N3 2.2074(16) . ?
Co1 N2 2.0473(15) . ?
Co1 N1 2.2184(15) . ?
N3 C8 1.285(2) . ?
N3 C47 1.438(2) . ?
N2 C7 1.334(2) . ?
N2 C3 1.338(2) . ?
O1 C26 1.373(2) . ?
O1 C30 1.422(3) . ?
N1 C10 1.447(2) . ?
N1 C2 1.290(2) . ?
O3 C42 1.375(3) . ?
O3 C46 1.412(3) . ?
O2 C20 1.368(3) . ?
O2 C29 1.430(3) . ?
O4 C36 1.378(3) . ?
O4 C45 1.395(3) . ?
C8 C7 1.486(3) . ?
C8 C9 1.499(3) . ?
C7 C6 1.386(3) . ?
C47 C48 1.399(3) . ?
C47 C52 1.390(3) . ?
C33 C32 1.518(3) . ?
C33 C38 1.383(3) . ?
C33 C34 1.398(3) . ?
C3 C2 1.484(3) . ?
C3 C4 1.389(3) . ?
C12 C13 1.381(3) . ?
C12 C11 1.399(3) . ?
C23 C16 1.518(3) . ?
C23 C24 1.389(3) . ?
C23 C28 1.389(3) . ?
C16 C11 1.528(3) . ?
C16 C17 1.526(3) . ?
C13 C14 1.391(3) . ?
C13 C31 1.512(3) . ?
C10 C15 1.407(3) . ?
C10 C11 1.394(3) . ?
C15 C32 1.527(3) . ?
C15 C14 1.394(3) . ?
C2 C1 1.485(3) . ?
C32 C39 1.529(3) . ?
C21 C22 1.378(3) . ?
C21 C20 1.380(3) . ?
C22 C17 1.393(3) . ?
C17 C18 1.384(3) . ?
C24 C25 1.381(3) . ?
C48 C53 1.510(3) . ?
C48 C49 1.385(3) . ?
C38 C37 1.397(3) . ?
C40 C39 1.387(3) . ?
C40 C41 1.388(3) . ?
C39 C44 1.383(3) . ?
C6 C5 1.377(3) . ?
C52 C56 1.515(3) . ?
C52 C51 1.394(3) . ?
C41 C42 1.373(3) . ?
C4 C5 1.389(3) . ?
C20 C19 1.381(3) . ?
C26 C25 1.380(3) . ?
C26 C27 1.386(3) . ?
C34 C35 1.377(3) . ?
C18 C19 1.389(3) . ?
C28 C27 1.390(3) . ?
C42 C43 1.382(3) . ?
C56 C57 1.519(3) . ?
C53 C54 1.521(3) . ?
C37 C36 1.396(3) . ?
C49 C50 1.384(3) . ?
C36 C35 1.371(4) . ?
C44 C43 1.386(3) . ?
C51 C50 1.381(3) . ?
C50 C55 1.515(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 113.18(2) . . ?
N3 Co1 Cl2 99.08(4) . . ?
N3 Co1 Cl1 102.45(4) . . ?
N3 Co1 N1 140.92(6) . . ?
N2 Co1 Cl2 152.57(5) . . ?
N2 Co1 Cl1 94.25(5) . . ?
N2 Co1 N3 73.88(6) . . ?
N2 Co1 N1 74.36(6) . . ?
N1 Co1 Cl2 98.67(4) . . ?
N1 Co1 Cl1 102.04(4) . . ?
C8 N3 Co1 115.08(13) . . ?
C8 N3 C47 119.58(16) . . ?
C47 N3 Co1 125.34(12) . . ?
C7 N2 Co1 119.58(13) . . ?
C7 N2 C3 120.67(16) . . ?
C3 N2 Co1 119.45(12) . . ?
C26 O1 C30 117.11(19) . . ?
C10 N1 Co1 126.68(11) . . ?
C2 N1 Co1 114.78(12) . . ?
C2 N1 C10 118.50(16) . . ?
C42 O3 C46 117.2(2) . . ?
C20 O2 C29 117.52(19) . . ?
C36 O4 C45 116.6(2) . . ?
N3 C8 C7 115.26(16) . . ?
N3 C8 C9 126.67(18) . . ?
C7 C8 C9 117.88(17) . . ?
N2 C7 C8 113.14(16) . . ?
N2 C7 C6 121.43(18) . . ?
C6 C7 C8 125.14(17) . . ?
C48 C47 N3 116.26(18) . . ?
C52 C47 N3 121.82(18) . . ?
C52 C47 C48 121.89(18) . . ?
C38 C33 C32 122.72(19) . . ?
C38 C33 C34 117.5(2) . . ?
C34 C33 C32 119.75(19) . . ?
N2 C3 C2 113.70(16) . . ?
N2 C3 C4 120.63(18) . . ?
C4 C3 C2 125.46(18) . . ?
C13 C12 C11 122.51(18) . . ?
C24 C23 C16 123.57(17) . . ?
C24 C23 C28 117.37(18) . . ?
C28 C23 C16 118.85(17) . . ?
C23 C16 C11 110.07(15) . . ?
C23 C16 C17 115.66(16) . . ?
C17 C16 C11 110.10(15) . . ?
C12 C13 C14 118.17(17) . . ?
C12 C13 C31 120.75(18) . . ?
C14 C13 C31 121.09(18) . . ?
C15 C10 N1 118.44(16) . . ?
C11 C10 N1 120.53(16) . . ?
C11 C10 C15 121.01(16) . . ?
C10 C15 C32 119.63(17) . . ?
C14 C15 C10 118.43(17) . . ?
C14 C15 C32 121.93(17) . . ?
N1 C2 C3 115.59(17) . . ?
N1 C2 C1 126.70(17) . . ?
C3 C2 C1 117.60(16) . . ?
C12 C11 C16 120.74(16) . . ?
C10 C11 C12 117.86(17) . . ?
C10 C11 C16 121.38(16) . . ?
C33 C32 C15 112.26(15) . . ?
C33 C32 C39 113.62(16) . . ?
C15 C32 C39 111.78(16) . . ?
C22 C21 C20 120.77(19) . . ?
C21 C22 C17 121.42(17) . . ?
C22 C17 C16 122.65(16) . . ?
C18 C17 C16 120.28(17) . . ?
C18 C17 C22 116.96(18) . . ?
C13 C14 C15 121.62(18) . . ?
C25 C24 C23 121.32(19) . . ?
C47 C48 C53 121.73(19) . . ?
C49 C48 C47 117.6(2) . . ?
C49 C48 C53 120.6(2) . . ?
C33 C38 C37 121.5(2) . . ?
C39 C40 C41 121.9(2) . . ?
C40 C39 C32 118.54(18) . . ?
C44 C39 C32 124.07(19) . . ?
C44 C39 C40 117.38(19) . . ?
C5 C6 C7 118.70(18) . . ?
C47 C52 C56 122.94(19) . . ?
C47 C52 C51 117.60(19) . . ?
C51 C52 C56 119.5(2) . . ?
C42 C41 C40 119.5(2) . . ?
C5 C4 C3 119.0(2) . . ?
O2 C20 C21 115.56(19) . . ?
O2 C20 C19 125.49(19) . . ?
C21 C20 C19 118.93(19) . . ?
O1 C26 C25 115.95(19) . . ?
O1 C26 C27 124.66(19) . . ?
C25 C26 C27 119.39(19) . . ?
C35 C34 C33 121.8(2) . . ?
C26 C25 C24 120.5(2) . . ?
C17 C18 C19 122.1(2) . . ?
C23 C28 C27 121.89(19) . . ?
O3 C42 C43 115.5(2) . . ?
C41 C42 O3 124.8(2) . . ?
C41 C42 C43 119.7(2) . . ?
C6 C5 C4 119.55(19) . . ?
C52 C56 C57 113.00(19) . . ?
C48 C53 C54 114.87(18) . . ?
C36 C37 C38 119.1(2) . . ?
C50 C49 C48 122.4(2) . . ?
O4 C36 C37 124.8(2) . . ?
C35 C36 O4 115.1(2) . . ?
C35 C36 C37 120.1(2) . . ?
C26 C27 C28 119.4(2) . . ?
C39 C44 C43 121.3(2) . . ?
C42 C43 C44 120.1(2) . . ?
C20 C19 C18 119.8(2) . . ?
C50 C51 C52 122.4(2) . . ?
C36 C35 C34 120.0(2) . . ?
C49 C50 C55 120.5(2) . . ?
C51 C50 C49 118.0(2) . . ?
C51 C50 C55 121.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.588
#==END
####################################################################### 
# 
# 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_Co2
_database_code_depnum_ccdc_archive 'CCDC 2124397'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H57 Cl2 Co N3 O4, C56 H56 Cl2 Co N3 O4, C H2 Cl2'
_chemical_formula_sum            'C113 H115 Cl6 Co2 N6 O8'
_chemical_formula_weight         2015.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Co O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4375(2)
_cell_length_b                   21.6032(3)
_cell_length_c                   40.2761(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.5830(10)
_cell_angle_gamma                90
_cell_volume                     10727.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61389
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      31.0460
_cell_measurement_theta_min      3.4540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            100625
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.22   0.38   22.00    --    5.00  45.00   0.00   69
  2  ω     -2.00  76.28   0.38   22.00    --  -11.60  45.00  30.00  206
  3  ω    -82.00 -23.86   0.38   22.00    --  -11.60  45.00  30.00  153
  4  ω   -101.00  76.08   0.38   22.00    --  -11.60  45.00  90.00  466
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0297679000
_diffrn_orient_matrix_UB_12      -0.0148568000
_diffrn_orient_matrix_UB_13      -0.0139974000
_diffrn_orient_matrix_UB_21      -0.0323780000
_diffrn_orient_matrix_UB_22      -0.0151327000
_diffrn_orient_matrix_UB_23      0.0107927000
_diffrn_orient_matrix_UB_31      -0.0370964000
_diffrn_orient_matrix_UB_32      0.0250546000
_diffrn_orient_matrix_UB_33      -0.0018371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22038
_reflns_number_total             24586
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         24586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+9.0805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C88(H88), C16(H16), C73(H73), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C111(H11A,H11B), C109(H10A,H10B), C55(H55A,H55B), C113(H11I,H11J)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C68(H68), C70(H70), C19(H19), C85(H85), C60(H60), C6(H6), C37(H37),
 C21(H21), C81(H81), C82(H82), C40(H40), C5(H5), C101(H101), C34(H34), C14(H14),
  C100(H100), C4(H4), C35(H35), C97(H97), C84(H84), C18(H18), C12(H12),
 C43(H43), C50(H50), C44(H44), C24(H24), C62(H62), C98(H98), C38(H38), C41(H41),
  C94(H94), C90(H90), C61(H61), C51(H51), C28(H28), C93(H93), C25(H25),
 C105(H105), C49(H49), C75(H75), C91(H91), C79(H79), C107(H107), C106(H106),
 C76(H76), C78(H78), C27(H27), C53(H53)
2.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C57(H57A,H57B,H57C), C1(H1A,H1B,H1C), C29(H29A,H29B,
 H29C), C9(H9A,H9B,H9C), C65(H65A,H65B,H65C), C31(H31A,H31B,H31C), C46(H46A,
 H46B,H46C), C45(H45A,H45B,H45C), C112(H11C,H11D,H11E), C56(H56A,H56B,H56C),
 C86(H86A,H86B,H86C), C102(H10C,H10D,H10E), C95(H95A,H95B,H95C), C87(H87A,H87B,
 H87C), C30(H30A,H30B,H30C), C110(H11F,H11G,H11H), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co2 Co -0.12165(2) 0.54541(2) 0.24440(2) 0.01636(5) Uani 1 1 d . . . . .
Co1 Co 1.16250(2) 0.28641(2) 0.44355(2) 0.01693(5) Uani 1 1 d . . . . .
Cl3 Cl -0.13178(3) 0.51354(2) 0.29724(2) 0.02283(8) Uani 1 1 d . . . . .
Cl4 Cl 0.01242(3) 0.61921(2) 0.24387(2) 0.02297(8) Uani 1 1 d . . . . .
Cl1 Cl 1.18816(3) 0.24495(2) 0.49506(2) 0.02775(9) Uani 1 1 d . . . . .
Cl2 Cl 1.20937(4) 0.22028(2) 0.40334(2) 0.03073(9) Uani 1 1 d . . . . .
Cl5 Cl -0.50232(5) 0.26487(3) 0.08218(2) 0.05284(15) Uani 1 1 d . . . . .
Cl6 Cl -0.70871(7) 0.21859(5) 0.09544(2) 0.0908(3) Uani 1 1 d . . . . .
O3 O 0.64900(10) 0.16943(6) 0.29733(3) 0.0290(3) Uani 1 1 d . . . . .
N4 N -0.05757(10) 0.46015(6) 0.22617(3) 0.0175(2) Uani 1 1 d . . . . .
N2 N 1.11764(10) 0.35267(6) 0.40810(3) 0.0174(2) Uani 1 1 d . . . . .
N5 N -0.15709(10) 0.54669(6) 0.19307(3) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.93644(12) 0.40406(7) 0.62664(3) 0.0367(3) Uani 1 1 d . . . . .
N1 N 0.98674(10) 0.28067(6) 0.43332(3) 0.0167(2) Uani 1 1 d . . . . .
O6 O -0.55002(11) 0.30847(6) 0.31788(3) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.68347(12) 0.50509(8) 0.39478(4) 0.0450(4) Uani 1 1 d . . . . .
O8 O 0.45791(11) 0.54652(7) 0.36757(3) 0.0350(3) Uani 1 1 d . . . . .
N6 N -0.26053(10) 0.60470(6) 0.23379(3) 0.0179(2) Uani 1 1 d . . . . .
N3 N 1.29623(10) 0.35530(6) 0.44818(3) 0.0189(3) Uani 1 1 d . . . . .
O5 O -0.27095(12) 0.29014(7) 0.10674(3) 0.0413(3) Uani 1 1 d . . . . .
O7 O 0.33708(14) 0.44634(7) 0.13423(4) 0.0444(4) Uani 1 1 d . . . . .
C66 C -0.02016(12) 0.41072(7) 0.24852(4) 0.0170(3) Uani 1 1 d . . . . .
O4 O 1.02869(14) -0.09834(7) 0.46065(5) 0.0538(4) Uani 1 1 d . . . . .
C10 C 0.92054(12) 0.24761(7) 0.45406(4) 0.0174(3) Uani 1 1 d . . . . .
C59 C -0.10466(12) 0.50881(7) 0.17464(4) 0.0190(3) Uani 1 1 d . . . . .
C71 C 0.08738(12) 0.41047(7) 0.26392(4) 0.0170(3) Uani 1 1 d . . . . .
C58 C -0.05105(12) 0.45670(7) 0.19472(4) 0.0186(3) Uani 1 1 d . . . . .
C63 C -0.22264(12) 0.59086(7) 0.17893(4) 0.0194(3) Uani 1 1 d . . . . .
C7 C 1.19069(13) 0.39276(8) 0.39963(4) 0.0202(3) Uani 1 1 d . . . . .
C69 C 0.04760(12) 0.31656(7) 0.29337(4) 0.0179(3) Uani 1 1 d . . . . .
C3 C 1.01792(12) 0.35075(7) 0.39127(4) 0.0176(3) Uani 1 1 d . . . . .
C88 C 0.15977(12) 0.46487(7) 0.25704(4) 0.0176(3) Uani 1 1 d . . . . .
H88 H 0.110171 0.500011 0.252517 0.021 Uiso 1 1 calc R . . . .
C22 C 0.74527(13) 0.15817(7) 0.38579(4) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.714746 0.155639 0.405618 0.027 Uiso 1 1 calc R . . . .
C2 C 0.94335(12) 0.30906(7) 0.40688(4) 0.0177(3) Uani 1 1 d . . . . .
C68 C -0.06068(12) 0.32093(7) 0.27924(4) 0.0184(3) Uani 1 1 d . . . . .
H68 H -0.110008 0.291637 0.284867 0.022 Uiso 1 1 calc R . . . .
C17 C 0.85797(12) 0.15689(7) 0.38694(4) 0.0185(3) Uani 1 1 d . . . . .
C70 C 0.11971(12) 0.36248(7) 0.28605(4) 0.0173(3) Uani 1 1 d . . . . .
H70 H 0.191270 0.360983 0.296222 0.021 Uiso 1 1 calc R . . . .
C15 C 0.89095(12) 0.27955(7) 0.48173(4) 0.0185(3) Uani 1 1 d . . . . .
C11 C 0.89408(12) 0.18522(7) 0.44844(4) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.83401(13) 0.16548(7) 0.32616(4) 0.0213(3) Uani 1 1 d . . . . .
H19 H 0.864403 0.168072 0.306311 0.026 Uiso 1 1 calc R . . . .
C16 C 0.93377(12) 0.14980(7) 0.41960(4) 0.0193(3) Uani 1 1 d . . . . .
H16 H 1.003274 0.168260 0.415996 0.023 Uiso 1 1 calc R . . . .
C67 C -0.09683(12) 0.36801(7) 0.25695(4) 0.0178(3) Uani 1 1 d . . . . .
C96 C 0.23934(12) 0.48463(7) 0.28712(4) 0.0182(3) Uani 1 1 d . . . . .
C73 C -0.21461(12) 0.37562(7) 0.24111(4) 0.0201(3) Uani 1 1 d . . . . .
H73 H -0.225753 0.420390 0.238688 0.024 Uiso 1 1 calc R . . . .
C47 C 1.38595(12) 0.35830(7) 0.47467(4) 0.0192(3) Uani 1 1 d . . . . .
C64 C -0.28364(12) 0.62268(7) 0.20328(4) 0.0191(3) Uani 1 1 d . . . . .
C103 C -0.31595(12) 0.63062(7) 0.25957(4) 0.0197(3) Uani 1 1 d . . . . .
C85 C -0.29194(13) 0.37005(8) 0.29609(4) 0.0238(3) Uani 1 1 d . . . . .
H85 H -0.231003 0.391603 0.305749 0.029 Uiso 1 1 calc R . . . .
C60 C -0.10952(14) 0.51704(8) 0.14022(4) 0.0241(3) Uani 1 1 d . . . . .
H60 H -0.071225 0.491261 0.127481 0.029 Uiso 1 1 calc R . . . .
C8 C 1.29264(13) 0.39334(8) 0.42351(4) 0.0206(3) Uani 1 1 d . . . . .
C39 C 0.93229(13) 0.36431(7) 0.52506(4) 0.0194(3) Uani 1 1 d . . . . .
C6 C 1.16694(14) 0.43249(8) 0.37251(4) 0.0238(3) Uani 1 1 d . . . . .
H6 H 1.218874 0.459882 0.366591 0.029 Uiso 1 1 calc R . . . .
C72 C 0.08440(13) 0.26471(7) 0.31716(4) 0.0226(3) Uani 1 1 d . . . . .
H72A H 0.043443 0.265627 0.335756 0.034 Uiso 1 1 calc GR . . . .
H72B H 0.160090 0.269659 0.325166 0.034 Uiso 1 1 calc GR . . . .
H72C H 0.073121 0.225796 0.305723 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.95636(13) 0.08209(8) 0.42895(4) 0.0216(3) Uani 1 1 d . . . . .
C57 C -0.00361(13) 0.40514(7) 0.17667(4) 0.0222(3) Uani 1 1 d . . . . .
H57A H 0.053747 0.420942 0.165297 0.033 Uiso 1 1 calc GR . . . .
H57B H -0.058899 0.387279 0.160638 0.033 Uiso 1 1 calc GR . . . .
H57C H 0.024805 0.374068 0.192479 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.82678(12) 0.30786(8) 0.39208(4) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.820480 0.290566 0.369949 0.032 Uiso 1 1 calc GR . . . .
H1B H 0.798503 0.349266 0.390927 0.032 Uiso 1 1 calc GR . . . .
H1C H 0.786411 0.282983 0.405840 0.032 Uiso 1 1 calc GR . . . .
C37 C 0.69485(14) 0.42611(9) 0.43429(4) 0.0297(4) Uani 1 1 d . . . . .
H37 H 0.619679 0.423091 0.430187 0.036 Uiso 1 1 calc R . . . .
C80 C -0.29989(12) 0.35366(7) 0.26250(4) 0.0197(3) Uani 1 1 d . . . . .
C21 C 0.67830(13) 0.16316(8) 0.35562(4) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.603454 0.164359 0.355380 0.029 Uiso 1 1 calc R . . . .
C81 C -0.39322(13) 0.32255(8) 0.24859(4) 0.0246(3) Uani 1 1 d . . . . .
H81 H -0.400923 0.311227 0.226125 0.029 Uiso 1 1 calc R . . . .
C82 C -0.47488(14) 0.30819(8) 0.26769(5) 0.0284(4) Uani 1 1 d . . . . .
H82 H -0.536976 0.287829 0.257900 0.034 Uiso 1 1 calc R . . . .
C40 C 1.00978(13) 0.33708(8) 0.54857(4) 0.0229(3) Uani 1 1 d . . . . .
H40 H 1.059658 0.309814 0.541326 0.027 Uiso 1 1 calc R . . . .
C5 C 1.06406(14) 0.43035(8) 0.35450(4) 0.0237(3) Uani 1 1 d . . . . .
H5 H 1.046153 0.456282 0.336176 0.028 Uiso 1 1 calc R . . . .
C101 C 0.33842(13) 0.45492(8) 0.29705(4) 0.0225(3) Uani 1 1 d . . . . .
H101 H 0.357532 0.420435 0.285308 0.027 Uiso 1 1 calc R . . . .
C34 C 0.91682(13) 0.43585(7) 0.44742(4) 0.0215(3) Uani 1 1 d . . . . .
H34 H 0.991728 0.439873 0.452139 0.026 Uiso 1 1 calc R . . . .
C104 C -0.28968(13) 0.68969(8) 0.27210(4) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.82737(13) 0.24880(7) 0.50244(4) 0.0207(3) Uani 1 1 d . . . . .
H14 H 0.805619 0.269790 0.520578 0.025 Uiso 1 1 calc R . . . .
C32 C 0.92870(12) 0.34640(7) 0.48837(4) 0.0181(3) Uani 1 1 d . . . . .
H32 H 1.003789 0.348075 0.483498 0.022 Uiso 1 1 calc R . . . .
C100 C 0.40817(13) 0.47652(8) 0.32423(4) 0.0253(3) Uani 1 1 d . . . . .
H100 H 0.473326 0.456107 0.330827 0.030 Uiso 1 1 calc R . . . .
C99 C 0.38136(13) 0.52844(8) 0.34167(4) 0.0251(3) Uani 1 1 d . . . . .
C4 C 0.98806(13) 0.38935(7) 0.36397(4) 0.0204(3) Uani 1 1 d . . . . .
H4 H 0.918430 0.387653 0.352298 0.024 Uiso 1 1 calc R . . . .
C20 C 0.72222(13) 0.16638(7) 0.32565(4) 0.0224(3) Uani 1 1 d . . . . .
C35 C 0.86032(14) 0.47518(8) 0.42385(4) 0.0257(3) Uani 1 1 d . . . . .
H35 H 0.897084 0.504491 0.412726 0.031 Uiso 1 1 calc R . . . .
C97 C 0.21410(13) 0.53604(8) 0.30508(4) 0.0216(3) Uani 1 1 d . . . . .
H97 H 0.148513 0.556195 0.298773 0.026 Uiso 1 1 calc R . . . .
C84 C -0.37217(14) 0.35524(8) 0.31568(4) 0.0249(3) Uani 1 1 d . . . . .
H84 H -0.364303 0.366090 0.338213 0.030 Uiso 1 1 calc R . . . .
C18 C 0.90014(13) 0.16063(7) 0.35679(4) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.974999 0.159881 0.357032 0.024 Uiso 1 1 calc R . . . .
C36 C 0.74842(15) 0.46995(9) 0.41723(4) 0.0291(4) Uani 1 1 d . . . . .
C111 C -0.20519(14) 0.72993(8) 0.25888(4) 0.0240(3) Uani 1 1 d . . . . .
H11A H -0.240550 0.766164 0.248215 0.029 Uiso 1 1 calc R . . . .
H11B H -0.173061 0.707049 0.241954 0.029 Uiso 1 1 calc R . . . .
C12 C 0.83103(13) 0.15648(7) 0.47015(4) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.812294 0.115092 0.466636 0.027 Uiso 1 1 calc R . . . .
C43 C 0.86524(15) 0.41924(8) 0.57052(4) 0.0288(4) Uani 1 1 d . . . . .
H43 H 0.817110 0.447635 0.577732 0.035 Uiso 1 1 calc R . . . .
C50 C 1.55590(14) 0.36389(9) 0.52615(4) 0.0317(4) Uani 1 1 d . . . . .
H50 H 1.613822 0.366028 0.543260 0.038 Uiso 1 1 calc R . . . .
C33 C 0.86489(13) 0.39087(7) 0.46407(4) 0.0192(3) Uani 1 1 d . . . . .
C44 C 0.86086(14) 0.40619(8) 0.53665(4) 0.0252(3) Uani 1 1 d . . . . .
H44 H 0.809223 0.425807 0.521405 0.030 Uiso 1 1 calc R . . . .
C83 C -0.46422(13) 0.32406(7) 0.30125(4) 0.0248(3) Uani 1 1 d . . . . .
C24 C 0.89185(14) 0.03396(8) 0.41550(4) 0.0266(3) Uani 1 1 d . . . . .
H24 H 0.832633 0.042598 0.399554 0.032 Uiso 1 1 calc R . . . .
C89 C 0.21163(12) 0.45681(7) 0.22513(4) 0.0193(3) Uani 1 1 d . . . . .
C62 C -0.23265(14) 0.60144(8) 0.14468(4) 0.0250(3) Uani 1 1 d . . . . .
H62 H -0.278193 0.632357 0.134836 0.030 Uiso 1 1 calc R . . . .
C42 C 0.94127(14) 0.39006(8) 0.59375(4) 0.0257(3) Uani 1 1 d . . . . .
C98 C 0.28389(14) 0.55855(8) 0.33234(4) 0.0252(3) Uani 1 1 d . . . . .
H98 H 0.265247 0.593192 0.344040 0.030 Uiso 1 1 calc R . . . .
C38 C 0.75238(13) 0.38700(8) 0.45729(4) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.715480 0.357713 0.468395 0.029 Uiso 1 1 calc R . . . .
C41 C 1.01491(14) 0.34944(8) 0.58263(4) 0.0247(3) Uani 1 1 d . . . . .
H41 H 1.067497 0.330525 0.597858 0.030 Uiso 1 1 calc R . . . .
C29 C 0.69066(16) 0.17102(9) 0.26603(4) 0.0317(4) Uani 1 1 d . . . . .
H29A H 0.631549 0.172419 0.248128 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.733327 0.134591 0.263794 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.735183 0.207114 0.265093 0.047 Uiso 1 1 calc GR . . . .
C94 C 0.26259(14) 0.40295(8) 0.21700(4) 0.0242(3) Uani 1 1 d . . . . .
H94 H 0.267616 0.369748 0.231828 0.029 Uiso 1 1 calc R . . . .
C90 C 0.20619(13) 0.50601(7) 0.20244(4) 0.0222(3) Uani 1 1 d . . . . .
H90 H 0.172819 0.542703 0.207530 0.027 Uiso 1 1 calc R . . . .
C52 C 1.38961(13) 0.40689(7) 0.49774(4) 0.0216(3) Uani 1 1 d . . . . .
C61 C -0.17322(15) 0.56486(9) 0.12549(4) 0.0289(4) Uani 1 1 d . . . . .
H61 H -0.176043 0.572397 0.102659 0.035 Uiso 1 1 calc R . . . .
C108 C -0.39168(14) 0.59277(8) 0.27249(4) 0.0259(3) Uani 1 1 d . . . . .
C9 C 1.37860(14) 0.43926(9) 0.41785(4) 0.0280(4) Uani 1 1 d . . . . .
H9A H 1.349864 0.480422 0.418517 0.042 Uiso 1 1 calc GR . . . .
H9B H 1.401670 0.432000 0.396360 0.042 Uiso 1 1 calc GR . . . .
H9C H 1.439355 0.434799 0.435040 0.042 Uiso 1 1 calc GR . . . .
C65 C -0.36717(14) 0.66985(8) 0.19099(4) 0.0269(3) Uani 1 1 d . . . . .
H65A H -0.418233 0.673782 0.206782 0.040 Uiso 1 1 calc GR . . . .
H65B H -0.404456 0.657100 0.169698 0.040 Uiso 1 1 calc GR . . . .
H65C H -0.332546 0.709018 0.188598 0.040 Uiso 1 1 calc GR . . . .
C31 C 0.72777(16) 0.15493(9) 0.51995(5) 0.0315(4) Uani 1 1 d . . . . .
H31A H 0.772551 0.144582 0.540468 0.047 Uiso 1 1 calc GR . . . .
H31B H 0.697668 0.117786 0.509434 0.047 Uiso 1 1 calc GR . . . .
H31C H 0.670100 0.181714 0.524681 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.79534(13) 0.18749(8) 0.49679(4) 0.0229(3) Uani 1 1 d . . . . .
C51 C 1.47665(14) 0.40896(9) 0.52332(4) 0.0286(4) Uani 1 1 d . . . . .
H51 H 1.481394 0.441232 0.538721 0.034 Uiso 1 1 calc R . . . .
C28 C 1.04485(15) 0.06780(9) 0.45271(5) 0.0320(4) Uani 1 1 d . . . . .
H28 H 1.089779 0.099405 0.462077 0.038 Uiso 1 1 calc R . . . .
C93 C 0.30658(15) 0.39752(8) 0.18699(5) 0.0287(4) Uani 1 1 d . . . . .
H93 H 0.340925 0.361107 0.181979 0.034 Uiso 1 1 calc R . . . .
C74 C -0.23074(13) 0.35037(8) 0.20581(4) 0.0242(3) Uani 1 1 d . . . . .
C25 C 0.91312(16) -0.02746(8) 0.42520(5) 0.0327(4) Uani 1 1 d . . . . .
H25 H 0.868734 -0.059245 0.415778 0.039 Uiso 1 1 calc R . . . .
C109 C -0.41552(14) 0.52783(8) 0.25945(5) 0.0306(4) Uani 1 1 d . . . . .
H10A H -0.349366 0.509892 0.253350 0.037 Uiso 1 1 calc R . . . .
H10B H -0.438350 0.502763 0.277238 0.037 Uiso 1 1 calc R . . . .
C77 C -0.25698(14) 0.30689(9) 0.14020(4) 0.0300(4) Uani 1 1 d . . . . .
C55 C 1.30006(15) 0.45418(8) 0.49685(5) 0.0286(4) Uani 1 1 d . . . . .
H55A H 1.277893 0.466991 0.473882 0.034 Uiso 1 1 calc R . . . .
H55B H 1.326906 0.490378 0.509587 0.034 Uiso 1 1 calc R . . . .
C105 C -0.34498(16) 0.71130(8) 0.29770(5) 0.0301(4) Uani 1 1 d . . . . .
H105 H -0.328762 0.750407 0.306649 0.036 Uiso 1 1 calc R . . . .
C46 C 1.00589(17) 0.37005(9) 0.65113(4) 0.0332(4) Uani 1 1 d . . . . .
H46A H 0.992545 0.326553 0.647941 0.050 Uiso 1 1 calc GR . . . .
H46B H 0.991681 0.381828 0.673124 0.050 Uiso 1 1 calc GR . . . .
H46C H 1.080178 0.378896 0.648825 0.050 Uiso 1 1 calc GR . . . .
C48 C 1.46474(13) 0.31183(8) 0.47728(5) 0.0278(4) Uani 1 1 d . . . . .
C49 C 1.54901(14) 0.31573(9) 0.50359(5) 0.0313(4) Uani 1 1 d . . . . .
H49 H 1.601961 0.285074 0.505985 0.038 Uiso 1 1 calc R . . . .
C75 C -0.19237(14) 0.29314(9) 0.19834(4) 0.0283(4) Uani 1 1 d . . . . .
H75 H -0.157193 0.268860 0.215512 0.034 Uiso 1 1 calc R . . . .
C91 C 0.24913(15) 0.50140(8) 0.17271(4) 0.0277(4) Uani 1 1 d . . . . .
H91 H 0.244918 0.534808 0.158033 0.033 Uiso 1 1 calc R . . . .
C79 C -0.28526(14) 0.38566(9) 0.17955(4) 0.0285(4) Uani 1 1 d . . . . .
H79 H -0.313424 0.424106 0.184202 0.034 Uiso 1 1 calc R . . . .
C107 C -0.44565(15) 0.61740(9) 0.29754(5) 0.0324(4) Uani 1 1 d . . . . .
H107 H -0.498180 0.593734 0.306055 0.039 Uiso 1 1 calc R . . . .
C106 C -0.42325(16) 0.67606(9) 0.31011(5) 0.0344(4) Uani 1 1 d . . . . .
H106 H -0.460579 0.691744 0.326803 0.041 Uiso 1 1 calc R . . . .
C26 C 1.00065(16) -0.04031(9) 0.44890(5) 0.0356(4) Uani 1 1 d . . . . .
C76 C -0.20492(15) 0.27045(9) 0.16550(5) 0.0306(4) Uani 1 1 d . . . . .
H76 H -0.178655 0.231542 0.160822 0.037 Uiso 1 1 calc R . . . .
C45 C 0.7348(2) 0.54718(11) 0.37461(6) 0.0468(5) Uani 1 1 d . . . . .
H45A H 0.680669 0.567601 0.359209 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.783396 0.524880 0.362330 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.774746 0.577422 0.388693 0.070 Uiso 1 1 calc GR . . . .
C112 C -0.11557(15) 0.75086(9) 0.28593(5) 0.0321(4) Uani 1 1 d . . . . .
H11C H -0.067142 0.778143 0.276321 0.048 Uiso 1 1 calc GR . . . .
H11D H -0.076111 0.715404 0.295321 0.048 Uiso 1 1 calc GR . . . .
H11E H -0.146899 0.772235 0.303219 0.048 Uiso 1 1 calc GR . . . .
C92 C 0.29879(15) 0.44672(9) 0.16467(4) 0.0294(4) Uani 1 1 d . . . . .
C78 C -0.29786(15) 0.36441(9) 0.14699(5) 0.0321(4) Uani 1 1 d . . . . .
H78 H -0.333436 0.388467 0.129794 0.039 Uiso 1 1 calc R . . . .
C56 C 1.20280(16) 0.42807(10) 0.51135(6) 0.0386(5) Uani 1 1 d . . . . .
H56A H 1.177501 0.391516 0.499192 0.058 Uiso 1 1 calc GR . . . .
H56B H 1.145901 0.458386 0.509521 0.058 Uiso 1 1 calc GR . . . .
H56C H 1.223566 0.417795 0.534498 0.058 Uiso 1 1 calc GR . . . .
C86 C -0.53239(19) 0.31042(10) 0.35336(5) 0.0405(5) Uani 1 1 d . . . . .
H86A H -0.522569 0.352585 0.360658 0.061 Uiso 1 1 calc GR . . . .
H86B H -0.468715 0.286908 0.361353 0.061 Uiso 1 1 calc GR . . . .
H86C H -0.593960 0.293085 0.362099 0.061 Uiso 1 1 calc GR . . . .
C27 C 1.06664(17) 0.00733(10) 0.46253(5) 0.0398(5) Uani 1 1 d . . . . .
H27 H 1.126005 -0.001421 0.478403 0.048 Uiso 1 1 calc R . . . .
C102 C 0.43975(18) 0.60302(11) 0.38370(5) 0.0440(5) Uani 1 1 d . . . . .
H10C H 0.429321 0.635596 0.367379 0.066 Uiso 1 1 calc GR . . . .
H10D H 0.501341 0.612444 0.399891 0.066 Uiso 1 1 calc GR . . . .
H10E H 0.376266 0.599369 0.394775 0.066 Uiso 1 1 calc GR . . . .
C95 C 0.3861(2) 0.39052(12) 0.12478(6) 0.0544(6) Uani 1 1 d . . . . .
H95A H 0.411341 0.396163 0.103468 0.082 Uiso 1 1 calc GR . . . .
H95B H 0.333698 0.357656 0.123185 0.082 Uiso 1 1 calc GR . . . .
H95C H 0.446191 0.380151 0.141322 0.082 Uiso 1 1 calc GR . . . .
C87 C -0.2251(2) 0.23330(12) 0.09821(6) 0.0505(6) Uani 1 1 d . . . . .
H87A H -0.254216 0.222099 0.075748 0.076 Uiso 1 1 calc GR . . . .
H87B H -0.242151 0.201637 0.113401 0.076 Uiso 1 1 calc GR . . . .
H87C H -0.147778 0.237606 0.099689 0.076 Uiso 1 1 calc GR . . . .
C53 C 1.45990(18) 0.25921(12) 0.45273(8) 0.0608(8) Uani 1 1 d . . . . .
H53 H 1.396454 0.236419 0.447591 0.073 Uiso 1 1 calc R . . . .
C30 C 0.9581(3) -0.14794(12) 0.44917(10) 0.0856(12) Uani 1 1 d . . . . .
H30A H 0.956402 -0.152515 0.425392 0.128 Uiso 1 1 calc GR . . . .
H30B H 0.886382 -0.139186 0.454233 0.128 Uiso 1 1 calc GR . . . .
H30C H 0.983977 -0.185565 0.460124 0.128 Uiso 1 1 calc GR . . . .
C113 C -0.63136(19) 0.23880(15) 0.06478(7) 0.0599(7) Uani 1 1 d . . . . .
H11I H -0.667914 0.271237 0.050949 0.072 Uiso 1 1 calc R . . . .
H11J H -0.623554 0.203264 0.050571 0.072 Uiso 1 1 calc R . . . .
C110 C -0.5023(2) 0.52548(12) 0.22942(8) 0.0616(8) Uani 1 1 d . . . . .
H11F H -0.478821 0.548499 0.211309 0.092 Uiso 1 1 calc GR . . . .
H11G H -0.568123 0.543229 0.235234 0.092 Uiso 1 1 calc GR . . . .
H11H H -0.515212 0.483221 0.222669 0.092 Uiso 1 1 calc GR . . . .
C54 C 1.5500(3) 0.2452(3) 0.43803(11) 0.148(3) Uani 1 1 d . . . . .
H54A H 1.557894 0.274922 0.420782 0.222 Uiso 1 1 calc GR . . . .
H54B H 1.542341 0.204563 0.428402 0.222 Uiso 1 1 calc GR . . . .
H54C H 1.613002 0.246404 0.454595 0.222 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 Cl3 2.2559(4) . ?
Co2 Cl4 2.3092(4) . ?
Co2 N4 2.1728(13) . ?
Co2 N5 2.0564(13) . ?
Co2 N6 2.1476(13) . ?
Co1 Cl1 2.2432(4) . ?
Co1 Cl2 2.2921(4) . ?
Co1 N2 2.0466(13) . ?
Co1 N1 2.1740(13) . ?
Co1 N3 2.2212(13) . ?
Cl5 C113 1.757(2) . ?
Cl6 C113 1.719(3) . ?
O3 C20 1.3639(19) . ?
O3 C29 1.425(2) . ?
N4 C66 1.4341(19) . ?
N4 C58 1.282(2) . ?
N2 C7 1.332(2) . ?
N2 C3 1.3333(19) . ?
N5 C59 1.332(2) . ?
N5 C63 1.333(2) . ?
O2 C42 1.368(2) . ?
O2 C46 1.426(2) . ?
N1 C10 1.4379(19) . ?
N1 C2 1.2842(19) . ?
O6 C83 1.374(2) . ?
O6 C86 1.417(2) . ?
O1 C36 1.362(2) . ?
O1 C45 1.425(3) . ?
O8 C99 1.3730(19) . ?
O8 C102 1.415(3) . ?
N6 C64 1.285(2) . ?
N6 C103 1.434(2) . ?
N3 C47 1.4400(19) . ?
N3 C8 1.286(2) . ?
O5 C77 1.384(2) . ?
O5 C87 1.415(3) . ?
O7 C92 1.373(2) . ?
O7 C95 1.425(3) . ?
C66 C71 1.398(2) . ?
C66 C67 1.401(2) . ?
O4 C26 1.369(2) . ?
O4 C30 1.423(3) . ?
C10 C15 1.401(2) . ?
C10 C11 1.399(2) . ?
C59 C58 1.491(2) . ?
C59 C60 1.391(2) . ?
C71 C88 1.528(2) . ?
C71 C70 1.391(2) . ?
C58 C57 1.493(2) . ?
C63 C64 1.485(2) . ?
C63 C62 1.388(2) . ?
C7 C8 1.487(2) . ?
C7 C6 1.390(2) . ?
C69 C68 1.394(2) . ?
C69 C70 1.395(2) . ?
C69 C72 1.505(2) . ?
C3 C2 1.490(2) . ?
C3 C4 1.391(2) . ?
C88 C96 1.521(2) . ?
C88 C89 1.522(2) . ?
C22 C17 1.397(2) . ?
C22 C21 1.384(2) . ?
C2 C1 1.493(2) . ?
C68 C67 1.391(2) . ?
C17 C16 1.522(2) . ?
C17 C18 1.387(2) . ?
C15 C14 1.391(2) . ?
C15 C32 1.531(2) . ?
C11 C16 1.526(2) . ?
C11 C12 1.395(2) . ?
C19 C20 1.388(2) . ?
C19 C18 1.393(2) . ?
C16 C23 1.527(2) . ?
C67 C73 1.528(2) . ?
C96 C101 1.400(2) . ?
C96 C97 1.384(2) . ?
C73 C80 1.528(2) . ?
C73 C74 1.511(2) . ?
C47 C52 1.398(2) . ?
C47 C48 1.397(2) . ?
C64 C65 1.492(2) . ?
C103 C104 1.395(2) . ?
C103 C108 1.398(2) . ?
C85 C80 1.389(2) . ?
C85 C84 1.389(2) . ?
C60 C61 1.387(2) . ?
C8 C9 1.498(2) . ?
C39 C40 1.390(2) . ?
C39 C32 1.522(2) . ?
C39 C44 1.391(2) . ?
C6 C5 1.386(2) . ?
C23 C24 1.380(2) . ?
C23 C28 1.395(2) . ?
C37 C36 1.391(3) . ?
C37 C38 1.382(2) . ?
C80 C81 1.393(2) . ?
C21 C20 1.391(2) . ?
C81 C82 1.388(2) . ?
C82 C83 1.384(3) . ?
C40 C41 1.391(2) . ?
C5 C4 1.385(2) . ?
C101 C100 1.385(2) . ?
C34 C35 1.393(2) . ?
C34 C33 1.388(2) . ?
C104 C111 1.514(2) . ?
C104 C105 1.393(2) . ?
C14 C13 1.393(2) . ?
C32 C33 1.518(2) . ?
C100 C99 1.387(3) . ?
C99 C98 1.383(2) . ?
C35 C36 1.387(3) . ?
C97 C98 1.394(2) . ?
C84 C83 1.388(2) . ?
C111 C112 1.521(2) . ?
C12 C13 1.387(2) . ?
C43 C44 1.387(2) . ?
C43 C42 1.390(2) . ?
C50 C51 1.380(3) . ?
C50 C49 1.377(3) . ?
C33 C38 1.392(2) . ?
C24 C25 1.399(2) . ?
C89 C94 1.385(2) . ?
C89 C90 1.397(2) . ?
C62 C61 1.385(3) . ?
C42 C41 1.385(2) . ?
C94 C93 1.396(2) . ?
C90 C91 1.378(2) . ?
C52 C51 1.393(2) . ?
C52 C55 1.508(2) . ?
C108 C109 1.514(3) . ?
C108 C107 1.390(3) . ?
C31 C13 1.509(2) . ?
C28 C27 1.381(3) . ?
C93 C92 1.387(3) . ?
C74 C75 1.373(3) . ?
C74 C79 1.404(2) . ?
C25 C26 1.378(3) . ?
C109 C110 1.512(3) . ?
C77 C76 1.380(3) . ?
C77 C78 1.384(3) . ?
C55 C56 1.520(3) . ?
C105 C106 1.380(3) . ?
C48 C49 1.391(3) . ?
C48 C53 1.503(3) . ?
C75 C76 1.400(3) . ?
C91 C92 1.391(3) . ?
C79 C78 1.378(3) . ?
C107 C106 1.379(3) . ?
C26 C27 1.384(3) . ?
C53 C54 1.369(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Co2 Cl4 110.472(16) . . ?
N4 Co2 Cl3 97.40(4) . . ?
N4 Co2 Cl4 106.53(4) . . ?
N5 Co2 Cl3 157.11(4) . . ?
N5 Co2 Cl4 92.33(4) . . ?
N5 Co2 N4 73.21(5) . . ?
N5 Co2 N6 74.44(5) . . ?
N6 Co2 Cl3 103.07(4) . . ?
N6 Co2 Cl4 98.58(4) . . ?
N6 Co2 N4 139.43(5) . . ?
Cl1 Co1 Cl2 112.717(19) . . ?
N2 Co1 Cl1 156.46(4) . . ?
N2 Co1 Cl2 90.81(4) . . ?
N2 Co1 N1 74.51(5) . . ?
N2 Co1 N3 73.87(5) . . ?
N1 Co1 Cl1 99.76(4) . . ?
N1 Co1 Cl2 99.99(3) . . ?
N1 Co1 N3 141.01(5) . . ?
N3 Co1 Cl1 100.15(4) . . ?
N3 Co1 Cl2 102.67(3) . . ?
C20 O3 C29 117.40(14) . . ?
C66 N4 Co2 121.47(10) . . ?
C58 N4 Co2 117.20(10) . . ?
C58 N4 C66 121.29(13) . . ?
C7 N2 Co1 120.08(10) . . ?
C7 N2 C3 120.68(13) . . ?
C3 N2 Co1 118.86(10) . . ?
C59 N5 Co2 119.75(10) . . ?
C59 N5 C63 121.23(14) . . ?
C63 N5 Co2 118.50(11) . . ?
C42 O2 C46 117.13(14) . . ?
C10 N1 Co1 123.82(9) . . ?
C2 N1 Co1 115.59(10) . . ?
C2 N1 C10 120.59(13) . . ?
C83 O6 C86 117.21(15) . . ?
C36 O1 C45 117.62(16) . . ?
C99 O8 C102 117.22(16) . . ?
C64 N6 Co2 116.31(11) . . ?
C64 N6 C103 120.43(13) . . ?
C103 N6 Co2 122.67(10) . . ?
C47 N3 Co1 126.22(10) . . ?
C8 N3 Co1 114.47(10) . . ?
C8 N3 C47 119.23(13) . . ?
C77 O5 C87 117.41(16) . . ?
C92 O7 C95 117.04(16) . . ?
C71 C66 N4 119.58(13) . . ?
C71 C66 C67 122.13(14) . . ?
C67 C66 N4 117.89(13) . . ?
C26 O4 C30 117.33(18) . . ?
C15 C10 N1 116.65(13) . . ?
C11 C10 N1 121.67(13) . . ?
C11 C10 C15 121.50(14) . . ?
N5 C59 C58 112.24(13) . . ?
N5 C59 C60 121.12(14) . . ?
C60 C59 C58 126.48(14) . . ?
C66 C71 C88 117.94(13) . . ?
C70 C71 C66 117.76(14) . . ?
C70 C71 C88 124.19(13) . . ?
N4 C58 C59 114.20(14) . . ?
N4 C58 C57 127.21(14) . . ?
C59 C58 C57 118.44(13) . . ?
N5 C63 C64 112.71(13) . . ?
N5 C63 C62 120.82(15) . . ?
C62 C63 C64 126.41(14) . . ?
N2 C7 C8 113.09(14) . . ?
N2 C7 C6 121.43(15) . . ?
C6 C7 C8 125.29(15) . . ?
C68 C69 C70 118.62(14) . . ?
C68 C69 C72 120.41(14) . . ?
C70 C69 C72 120.91(14) . . ?
N2 C3 C2 113.16(13) . . ?
N2 C3 C4 121.11(14) . . ?
C4 C3 C2 125.43(14) . . ?
C96 C88 C71 114.11(12) . . ?
C96 C88 C89 113.64(12) . . ?
C89 C88 C71 113.00(12) . . ?
C21 C22 C17 121.05(15) . . ?
N1 C2 C3 114.94(13) . . ?
N1 C2 C1 127.04(14) . . ?
C3 C2 C1 117.87(13) . . ?
C67 C68 C69 121.68(14) . . ?
C22 C17 C16 122.36(14) . . ?
C18 C17 C22 117.62(14) . . ?
C18 C17 C16 119.99(14) . . ?
C71 C70 C69 121.72(14) . . ?
C10 C15 C32 119.79(13) . . ?
C14 C15 C10 118.13(14) . . ?
C14 C15 C32 122.08(14) . . ?
C10 C11 C16 120.89(14) . . ?
C12 C11 C10 117.85(14) . . ?
C12 C11 C16 121.26(14) . . ?
C20 C19 C18 119.16(15) . . ?
C17 C16 C11 112.44(12) . . ?
C17 C16 C23 112.48(13) . . ?
C11 C16 C23 111.10(13) . . ?
C66 C67 C73 118.29(13) . . ?
C68 C67 C66 117.75(14) . . ?
C68 C67 C73 123.96(14) . . ?
C101 C96 C88 123.68(14) . . ?
C97 C96 C88 118.23(14) . . ?
C97 C96 C101 118.06(14) . . ?
C67 C73 C80 115.47(13) . . ?
C74 C73 C67 110.80(13) . . ?
C74 C73 C80 113.73(13) . . ?
C52 C47 N3 118.69(14) . . ?
C48 C47 N3 119.38(14) . . ?
C48 C47 C52 121.90(15) . . ?
N6 C64 C63 114.99(13) . . ?
N6 C64 C65 125.56(15) . . ?
C63 C64 C65 119.41(14) . . ?
C104 C103 N6 120.48(14) . . ?
C104 C103 C108 122.50(15) . . ?
C108 C103 N6 116.92(14) . . ?
C80 C85 C84 122.03(15) . . ?
C61 C60 C59 117.96(16) . . ?
N3 C8 C7 115.73(14) . . ?
N3 C8 C9 126.05(15) . . ?
C7 C8 C9 118.16(14) . . ?
C40 C39 C32 118.87(14) . . ?
C40 C39 C44 117.57(14) . . ?
C44 C39 C32 123.56(14) . . ?
C5 C6 C7 118.46(15) . . ?
C24 C23 C16 123.13(14) . . ?
C24 C23 C28 117.91(16) . . ?
C28 C23 C16 118.94(15) . . ?
C38 C37 C36 120.55(16) . . ?
C85 C80 C73 120.29(14) . . ?
C85 C80 C81 117.58(15) . . ?
C81 C80 C73 121.79(14) . . ?
C22 C21 C20 120.41(15) . . ?
C82 C81 C80 121.13(16) . . ?
C83 C82 C81 120.21(16) . . ?
C39 C40 C41 121.90(15) . . ?
C4 C5 C6 119.59(15) . . ?
C100 C101 C96 120.48(16) . . ?
C33 C34 C35 122.09(15) . . ?
C103 C104 C111 122.58(15) . . ?
C105 C104 C103 117.34(15) . . ?
C105 C104 C111 120.08(15) . . ?
C15 C14 C13 121.94(15) . . ?
C39 C32 C15 112.22(12) . . ?
C33 C32 C15 111.23(12) . . ?
C33 C32 C39 114.25(12) . . ?
C101 C100 C99 120.35(15) . . ?
O8 C99 C100 115.20(16) . . ?
O8 C99 C98 124.59(17) . . ?
C98 C99 C100 120.21(15) . . ?
C5 C4 C3 118.70(15) . . ?
O3 C20 C19 124.76(15) . . ?
O3 C20 C21 115.64(15) . . ?
C19 C20 C21 119.59(15) . . ?
C36 C35 C34 118.99(16) . . ?
C96 C97 C98 122.07(15) . . ?
C83 C84 C85 119.26(16) . . ?
C17 C18 C19 122.16(15) . . ?
O1 C36 C37 115.28(16) . . ?
O1 C36 C35 125.08(17) . . ?
C35 C36 C37 119.64(16) . . ?
C104 C111 C112 113.33(14) . . ?
C13 C12 C11 122.26(15) . . ?
C44 C43 C42 120.30(15) . . ?
C49 C50 C51 119.81(16) . . ?
C34 C33 C32 121.17(14) . . ?
C34 C33 C38 117.85(14) . . ?
C38 C33 C32 120.97(14) . . ?
C43 C44 C39 121.21(16) . . ?
O6 C83 C82 115.77(15) . . ?
O6 C83 C84 124.44(16) . . ?
C82 C83 C84 119.77(15) . . ?
C23 C24 C25 121.77(16) . . ?
C94 C89 C88 123.62(14) . . ?
C94 C89 C90 117.97(15) . . ?
C90 C89 C88 118.41(14) . . ?
C61 C62 C63 118.44(15) . . ?
O2 C42 C43 116.00(15) . . ?
O2 C42 C41 124.65(16) . . ?
C41 C42 C43 119.34(15) . . ?
C99 C98 C97 118.83(16) . . ?
C37 C38 C33 120.85(16) . . ?
C42 C41 C40 119.62(15) . . ?
C89 C94 C93 121.26(15) . . ?
C91 C90 C89 121.49(15) . . ?
C47 C52 C55 122.24(14) . . ?
C51 C52 C47 117.99(15) . . ?
C51 C52 C55 119.68(15) . . ?
C62 C61 C60 120.21(15) . . ?
C103 C108 C109 121.58(16) . . ?
C107 C108 C103 117.38(16) . . ?
C107 C108 C109 121.03(15) . . ?
C14 C13 C31 120.84(15) . . ?
C12 C13 C14 118.15(15) . . ?
C12 C13 C31 120.95(15) . . ?
C50 C51 C52 121.04(17) . . ?
C27 C28 C23 120.86(18) . . ?
C92 C93 C94 119.67(16) . . ?
C75 C74 C73 121.62(15) . . ?
C75 C74 C79 118.13(16) . . ?
C79 C74 C73 120.25(15) . . ?
C26 C25 C24 119.18(18) . . ?
C110 C109 C108 113.27(16) . . ?
C76 C77 O5 123.80(17) . . ?
C76 C77 C78 121.02(17) . . ?
C78 C77 O5 115.17(17) . . ?
C52 C55 C56 111.23(15) . . ?
C106 C105 C104 121.57(17) . . ?
C47 C48 C53 121.83(17) . . ?
C49 C48 C47 117.66(16) . . ?
C49 C48 C53 120.51(17) . . ?
C50 C49 C48 121.57(16) . . ?
C74 C75 C76 121.57(17) . . ?
C90 C91 C92 119.92(16) . . ?
C78 C79 C74 121.25(17) . . ?
C106 C107 C108 121.65(16) . . ?
C107 C106 C105 119.47(17) . . ?
O4 C26 C25 124.46(19) . . ?
O4 C26 C27 115.67(18) . . ?
C25 C26 C27 119.86(17) . . ?
C77 C76 C75 118.75(17) . . ?
O7 C92 C93 124.85(17) . . ?
O7 C92 C91 115.47(16) . . ?
C93 C92 C91 119.68(16) . . ?
C79 C78 C77 119.25(17) . . ?
C28 C27 C26 120.40(18) . . ?
C54 C53 C48 119.2(2) . . ?
Cl6 C113 Cl5 111.30(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.730
