# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_170406_zhy7009
_database_code_depnum_ccdc_archive 'CCDC 1543118'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ZHY7009
_chemical_formula_moiety         'C26 H39 Cl Co N3 O7, Cl O4, O'
_chemical_formula_sum            'C26 H39 Cl2 Co N3 O12'
_chemical_formula_weight         715.43
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N2 O8 CO1 CL1'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.4066(14)
_cell_length_b                   26.417(4)
_cell_length_c                   12.0692(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3318.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4295
_cell_measurement_theta_min      3.0782
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18449
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.084
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 5.1796
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   22.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.3121  -77.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   74.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -64.00   37.00   1.0000   95.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000  -90.0000 101
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0173399000
_diffrn_orient_matrix_UB_12      -0.0030386000
_diffrn_orient_matrix_UB_13      -0.0563927000
_diffrn_orient_matrix_UB_21      0.0629823000
_diffrn_orient_matrix_UB_22      0.0071697000
_diffrn_orient_matrix_UB_23      -0.0162219000
_diffrn_orient_matrix_UB_31      0.0195349000
_diffrn_orient_matrix_UB_32      -0.0257065000
_diffrn_orient_matrix_UB_33      0.0022238000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3432
_reflns_number_total             6044
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.003
_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)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1969
_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, All O(H,H) groups
2.a Rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C21(H21)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C15(H15), C16(H16), C17(H17)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.39722(13) 0.84905(5) 0.33138(11) 0.0470(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5357(4) 0.91552(15) 0.1111(3) 0.0912(12) Uani 1 1 d . . . . .
O1 O 0.2194(10) 0.8173(3) 0.0302(6) 0.090(3) Uani 1 1 d . . . . .
O2 O 0.5223(10) 0.8896(4) 0.2125(7) 0.098(3) Uani 1 1 d . . . . .
O3 O 0.4382(16) 0.9029(5) 0.0373(9) 0.152(6) Uani 1 1 d . . . . .
O4 O 0.523(2) 0.9667(5) 0.1348(18) 0.262(12) Uani 1 1 d . . . . .
O5 O 0.6513(17) 0.9089(11) 0.0712(16) 0.282(14) Uani 1 1 d . . . . .
O6 O 0.5652(8) 0.8175(3) 0.3775(7) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.581944 0.824635 0.445936 0.121 Uiso 1 1 d GR . . . .
H6B H 0.626617 0.829349 0.336757 0.121 Uiso 1 1 d GR . . . .
O7 O 0.3018(8) 0.8037(3) 0.4480(6) 0.065(2) Uani 1 1 d . . . . .
H7A H 0.309615 0.815986 0.515802 0.097 Uiso 1 1 d GR . . . .
H7B H 0.333183 0.772603 0.448783 0.097 Uiso 1 1 d GR . . . .
N1 N 0.3742(8) 0.9123(3) 0.4533(7) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.2429(8) 0.8893(3) 0.2772(6) 0.0432(19) Uani 1 1 d . . . . .
N3 N 0.3328(8) 0.8057(3) 0.1880(7) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.4045(11) 0.9047(3) 0.6545(8) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.4888(15) 0.9112(4) 0.7466(10) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.461301 0.902250 0.817273 0.086 Uiso 1 1 calc R . . . .
C3 C 0.6111(14) 0.9306(5) 0.7319(12) 0.077(4) Uani 1 1 d . . . . .
H3 H 0.666894 0.933488 0.791783 0.092 Uiso 1 1 calc R . . . .
C4 C 0.6487(12) 0.9453(5) 0.6291(11) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.729548 0.959822 0.621151 0.083 Uiso 1 1 calc R . . . .
C5 C 0.5743(10) 0.9399(4) 0.5373(9) 0.051(3) Uani 1 1 d . . . . .
C6 C 0.4493(10) 0.9194(4) 0.5500(9) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.2740(12) 0.8804(4) 0.6733(10) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.229144 0.878918 0.601951 0.084 Uiso 1 1 calc R . . . .
C8 C 0.2921(18) 0.8254(5) 0.7162(11) 0.108(6) Uani 1 1 d . . . . .
H8A H 0.348857 0.807382 0.667397 0.162 Uiso 1 1 calc GR . . . .
H8B H 0.210287 0.808588 0.718277 0.162 Uiso 1 1 calc GR . . . .
H8C H 0.328247 0.826155 0.789328 0.162 Uiso 1 1 calc GR . . . .
C9 C 0.1910(14) 0.9118(5) 0.7543(12) 0.100(5) Uani 1 1 d . . . . .
H9A H 0.229920 0.911554 0.826383 0.150 Uiso 1 1 calc GR . . . .
H9B H 0.106499 0.897379 0.758679 0.150 Uiso 1 1 calc GR . . . .
H9C H 0.184982 0.946063 0.728073 0.150 Uiso 1 1 calc GR . . . .
C10 C 0.6175(11) 0.9588(4) 0.4248(10) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.566669 0.941079 0.368551 0.079 Uiso 1 1 calc R . . . .
C11 C 0.7593(13) 0.9477(6) 0.4017(15) 0.111(6) Uani 1 1 d . . . . .
H11A H 0.811942 0.967570 0.450414 0.167 Uiso 1 1 calc GR . . . .
H11B H 0.778916 0.956171 0.326164 0.167 Uiso 1 1 calc GR . . . .
H11C H 0.776034 0.912410 0.413861 0.167 Uiso 1 1 calc GR . . . .
C12 C 0.5926(14) 1.0155(4) 0.4110(11) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.507396 1.023349 0.436097 0.125 Uiso 1 1 calc GR . . . .
H12B H 0.600851 1.024530 0.334256 0.125 Uiso 1 1 calc GR . . . .
H12C H 0.654034 1.034236 0.453912 0.125 Uiso 1 1 calc GR . . . .
C13 C 0.2742(10) 0.9418(4) 0.4341(8) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.2009(8) 0.9297(3) 0.3332(9) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.0932(11) 0.9563(4) 0.2938(9) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.061058 0.983412 0.334288 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0355(11) 0.9427(4) 0.1974(9) 0.060(3) Uani 1 1 d . . . . .
H16 H -0.033954 0.961138 0.170644 0.072 Uiso 1 1 calc R . . . .
C17 C 0.0806(10) 0.9014(4) 0.1394(9) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.041805 0.891219 0.073629 0.072 Uiso 1 1 calc R . . . .
C18 C 0.1855(10) 0.8755(4) 0.1819(9) 0.052(3) Uani 1 1 d . . . . .
C19 C 0.2487(12) 0.8306(4) 0.1354(9) 0.058(3) Uani 1 1 d . . . . .
C20 C 0.3143(19) 0.7790(6) 0.0036(11) 0.120(7) Uani 1 1 d . . . . .
H20A H 0.380413 0.792721 -0.044400 0.144 Uiso 1 1 calc R . . . .
H20B H 0.274336 0.750374 -0.033239 0.144 Uiso 1 1 calc R . . . .
C21 C 0.3719(12) 0.7627(4) 0.1161(9) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.465759 0.763485 0.109268 0.076 Uiso 1 1 calc R . . . .
C22 C 0.3344(11) 0.7117(4) 0.1559(11) 0.065(3) Uani 1 1 d . . . . .
C23 C 0.2364(12) 0.9850(4) 0.5024(9) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.240263 1.015367 0.458968 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.293776 0.987830 0.564371 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.150233 0.980074 0.528810 0.103 Uiso 1 1 calc GR . . . .
C24 C 0.1867(15) 0.7081(6) 0.161(2) 0.153(9) Uani 1 1 d . . . . .
H24A H 0.158379 0.715555 0.235346 0.230 Uiso 1 1 calc GR . . . .
H24B H 0.160027 0.674573 0.141415 0.230 Uiso 1 1 calc GR . . . .
H24C H 0.149623 0.732102 0.110836 0.230 Uiso 1 1 calc GR . . . .
C25 C 0.3840(15) 0.6709(5) 0.0780(11) 0.090(4) Uani 1 1 d . . . . .
H25A H 0.357397 0.678458 0.003677 0.135 Uiso 1 1 calc GR . . . .
H25B H 0.349830 0.638674 0.099833 0.135 Uiso 1 1 calc GR . . . .
H25C H 0.476145 0.669889 0.081369 0.135 Uiso 1 1 calc GR . . . .
C26 C 0.389(2) 0.7025(5) 0.2707(11) 0.138(8) Uani 1 1 d . . . . .
H26A H 0.481142 0.703664 0.267588 0.207 Uiso 1 1 calc GR . . . .
H26B H 0.362167 0.669764 0.296601 0.207 Uiso 1 1 calc GR . . . .
H26C H 0.358288 0.728077 0.320457 0.207 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.9709(4) 0.80268(18) 0.4148(4) 0.1063(15) Uani 1 1 d . . . . .
O8 O 0.8422(9) 0.7968(4) 0.4503(9) 0.105(3) Uani 1 1 d . . . . .
O9 O 0.9765(12) 0.8082(5) 0.3006(10) 0.144(5) Uani 1 1 d . . . . .
O10 O 1.0234(15) 0.8480(6) 0.4634(14) 0.189(7) Uani 1 1 d . . . . .
O11 O 1.0406(12) 0.7591(5) 0.4463(11) 0.149(5) Uani 1 1 d . . . . .
O12 O 0.7289(12) 0.8097(5) 0.2087(9) 0.129(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.214(8) . ?
Co1 O6 2.015(8) . ?
Co1 O7 2.098(7) . ?
Co1 N1 2.239(8) . ?
Co1 N2 2.034(8) . ?
Co1 N3 2.181(8) . ?
Cl1 O2 1.409(8) . ?
Cl1 O3 1.391(14) . ?
Cl1 O4 1.389(14) . ?
Cl1 O5 1.308(16) . ?
O1 C19 1.352(12) . ?
O1 C20 1.451(17) . ?
O6 H6A 0.8647 . ?
O6 H6B 0.8642 . ?
O7 H7A 0.8834 . ?
O7 H7B 0.8842 . ?
N1 C6 1.417(12) . ?
N1 C13 1.321(12) . ?
N2 C14 1.337(11) . ?
N2 C18 1.346(12) . ?
N3 C19 1.266(13) . ?
N3 C21 1.485(12) . ?
C1 C2 1.427(16) . ?
C1 C6 1.399(14) . ?
C1 C7 1.519(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(15) . ?
C5 C6 1.417(14) . ?
C5 C10 1.515(15) . ?
C7 H7 0.9800 . ?
C7 C8 1.556(17) . ?
C7 C9 1.546(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.531(17) . ?
C10 C12 1.528(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.472(14) . ?
C13 C23 1.462(14) . ?
C14 C15 1.405(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(13) . ?
C18 C19 1.468(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.545(16) . ?
C21 H21 0.9800 . ?
C21 C22 1.484(15) . ?
C22 C24 1.542(18) . ?
C22 C25 1.520(15) . ?
C22 C26 1.517(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl2 O8 1.414(10) . ?
Cl2 O9 1.386(12) . ?
Cl2 O10 1.440(15) . ?
Cl2 O11 1.412(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 N1 97.4(3) . . ?
O6 Co1 O2 82.4(4) . . ?
O6 Co1 O7 89.4(3) . . ?
O6 Co1 N1 102.7(3) . . ?
O6 Co1 N2 171.9(3) . . ?
O6 Co1 N3 105.6(3) . . ?
O7 Co1 O2 171.6(4) . . ?
O7 Co1 N1 86.2(3) . . ?
O7 Co1 N3 95.0(3) . . ?
N2 Co1 O2 90.2(4) . . ?
N2 Co1 O7 98.1(3) . . ?
N2 Co1 N1 74.7(3) . . ?
N2 Co1 N3 77.1(3) . . ?
N3 Co1 O2 85.5(3) . . ?
N3 Co1 N1 151.7(3) . . ?
O3 Cl1 O2 111.6(7) . . ?
O4 Cl1 O2 106.6(11) . . ?
O4 Cl1 O3 107.3(10) . . ?
O5 Cl1 O2 110.2(10) . . ?
O5 Cl1 O3 113.7(13) . . ?
O5 Cl1 O4 107.0(17) . . ?
C19 O1 C20 103.7(9) . . ?
Cl1 O2 Co1 148.9(7) . . ?
Co1 O6 H6A 110.4 . . ?
Co1 O6 H6B 109.6 . . ?
H6A O6 H6B 108.5 . . ?
Co1 O7 H7A 111.6 . . ?
Co1 O7 H7B 111.3 . . ?
H7A O7 H7B 107.3 . . ?
C6 N1 Co1 125.6(6) . . ?
C13 N1 Co1 114.2(7) . . ?
C13 N1 C6 120.0(8) . . ?
C14 N2 Co1 120.9(6) . . ?
C14 N2 C18 120.2(9) . . ?
C18 N2 Co1 118.9(7) . . ?
C19 N3 Co1 109.7(7) . . ?
C19 N3 C21 107.1(9) . . ?
C21 N3 Co1 141.3(7) . . ?
C2 C1 C7 118.9(11) . . ?
C6 C1 C2 117.7(11) . . ?
C6 C1 C7 123.4(10) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(12) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(12) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.4(12) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 118.3(11) . . ?
C4 C5 C10 121.8(10) . . ?
C6 C5 C10 119.7(9) . . ?
N1 C6 C5 117.9(9) . . ?
C1 C6 N1 121.4(9) . . ?
C1 C6 C5 120.6(10) . . ?
C1 C7 H7 108.2 . . ?
C1 C7 C8 109.7(11) . . ?
C1 C7 C9 111.6(10) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 111.0(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 112.7(11) . . ?
C5 C10 C12 111.8(9) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.4(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 115.2(9) . . ?
N1 C13 C23 125.0(10) . . ?
C23 C13 C14 119.8(10) . . ?
N2 C14 C13 115.0(8) . . ?
N2 C14 C15 119.2(9) . . ?
C15 C14 C13 125.8(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(10) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(10) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.0(10) . . ?
C18 C17 H17 121.0 . . ?
N2 C18 C17 122.1(10) . . ?
N2 C18 C19 110.3(9) . . ?
C17 C18 C19 127.6(10) . . ?
O1 C19 C18 117.9(10) . . ?
N3 C19 O1 119.5(10) . . ?
N3 C19 C18 122.6(10) . . ?
O1 C20 H20A 110.7 . . ?
O1 C20 H20B 110.7 . . ?
O1 C20 C21 105.2(9) . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
N3 C21 C20 101.3(9) . . ?
N3 C21 H21 107.9 . . ?
C20 C21 H21 107.9 . . ?
C22 C21 N3 115.6(9) . . ?
C22 C21 C20 115.8(11) . . ?
C22 C21 H21 107.9 . . ?
C21 C22 C24 109.3(11) . . ?
C21 C22 C25 110.7(10) . . ?
C21 C22 C26 110.1(11) . . ?
C25 C22 C24 108.8(12) . . ?
C26 C22 C24 108.9(16) . . ?
C26 C22 C25 108.9(10) . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
C13 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 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 Cl2 O10 109.1(9) . . ?
O9 Cl2 O8 110.7(8) . . ?
O9 Cl2 O10 107.6(9) . . ?
O9 Cl2 O11 109.4(9) . . ?
O11 Cl2 O8 108.4(7) . . ?
O11 Cl2 O10 111.8(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_20170530_zhy7163
_database_code_depnum_ccdc_archive 'CCDC 1553478'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ZHY7163
_chemical_formula_moiety         'C26 H39 Cl N3 Ni O7, Cl O4, O'
_chemical_formula_sum            'C26 H39 Cl2 N3 Ni O12'
_chemical_formula_weight         715.21
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N8 O20 Ni1'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.3907(9)
_cell_length_b                   11.9429(11)
_cell_length_c                   26.537(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3293.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3128
_cell_measurement_theta_min      2.8598
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   42.00   0.5000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.3121   38.0000 -150.0000 160

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   34.00   0.5000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.3121    0.0000 -180.0000 164
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0317832000
_diffrn_orient_matrix_UB_12      0.0139577000
_diffrn_orient_matrix_UB_13      0.0227903000
_diffrn_orient_matrix_UB_21      -0.0085822000
_diffrn_orient_matrix_UB_22      0.0577360000
_diffrn_orient_matrix_UB_23      -0.0053147000
_diffrn_orient_matrix_UB_31      -0.0597852000
_diffrn_orient_matrix_UB_32      -0.0008226000
_diffrn_orient_matrix_UB_33      0.0129103000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3722
_reflns_number_total             6003
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 960 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.011
_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)+(0.0758P)²+0.9217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1907
_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, All O(H,H) groups
2.a Rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C22(H22)
2.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12)
2.e Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.86072(11) 0.08409(11) 0.09935(4) 0.0435(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7221(4) -0.1345(4) 0.16300(19) 0.0981(13) Uani 1 1 d . . . . .
O1 O 1.0338(10) -0.2162(7) 0.0643(3) 0.087(3) Uani 1 1 d . . . . .
O2 O 0.7346(9) -0.0299(7) 0.1393(4) 0.093(3) Uani 1 1 d . . . . .
O3 O 0.8225(15) -0.2060(10) 0.1523(5) 0.154(6) Uani 1 1 d . . . . .
O4 O 0.6113(19) -0.1735(17) 0.1519(15) 0.35(2) Uani 1 1 d . . . . .
O5 O 0.731(4) -0.110(2) 0.2118(7) 0.36(2) Uani 1 1 d . . . . .
O6 O 0.6971(7) 0.1346(8) 0.0664(3) 0.078(3) Uani 1 1 d . . . . .
H6A H 0.697227 0.206132 0.063188 0.117 Uiso 1 1 d GR . . . .
H6B H 0.632434 0.115317 0.084481 0.117 Uiso 1 1 d GR . . . .
O7 O 0.9589(7) 0.1975(6) 0.0560(3) 0.060(2) Uani 1 1 d . . . . .
H7A H 1.036449 0.172964 0.049759 0.089 Uiso 1 1 d GR . . . .
H7B H 0.966191 0.261954 0.071420 0.089 Uiso 1 1 d GR . . . .
N1 N 0.8756(8) 0.2043(6) 0.1616(3) 0.0415(18) Uani 1 1 d . . . . .
N2 N 1.0109(7) 0.0295(7) 0.1377(3) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.9194(8) -0.0577(7) 0.0546(3) 0.046(2) Uani 1 1 d . . . . .
C0AA C 0.9184(11) -0.0859(13) -0.0392(4) 0.070(3) Uani 1 1 d . . . . .
C1 C 1.0518(8) 0.0830(9) 0.1787(3) 0.044(2) Uani 1 1 d . . . . .
C2 C 1.1570(10) 0.0443(10) 0.2055(4) 0.057(3) Uani 1 1 d . . . . .
H2 H 1.188251 0.083404 0.233237 0.069 Uiso 1 1 calc R . . . .
C3 C 1.2140(11) -0.0533(10) 0.1900(5) 0.062(3) Uani 1 1 d . . . . .
H3 H 1.282586 -0.081853 0.208535 0.075 Uiso 1 1 calc R . . . .
C4 C 1.1740(10) -0.1089(10) 0.1490(4) 0.058(3) Uani 1 1 d . . . . .
H4 H 1.215363 -0.173553 0.138187 0.070 Uiso 1 1 calc R . . . .
C5 C 1.0690(9) -0.0665(10) 0.1235(4) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.9760(9) 0.1855(8) 0.1913(4) 0.045(2) Uani 1 1 d . . . . .
C7 C 1.0121(11) 0.2530(10) 0.2352(4) 0.066(3) Uani 1 1 d . . . . .
H7C H 1.001314 0.209430 0.265300 0.100 Uiso 1 1 calc GR . . . .
H7D H 0.958098 0.318179 0.236871 0.100 Uiso 1 1 calc GR . . . .
H7E H 1.100363 0.275725 0.232201 0.100 Uiso 1 1 calc GR . . . .
C8 C 0.8014(10) 0.3035(9) 0.1695(4) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.6749(9) 0.2918(10) 0.1894(4) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.6040(11) 0.3883(12) 0.1951(4) 0.070(4) Uani 1 1 d . . . . .
H10 H 0.522824 0.382138 0.209647 0.084 Uiso 1 1 calc R . . . .
C11 C 0.6434(15) 0.4904(12) 0.1812(5) 0.074(3) Uani 1 1 d . . . . .
H11 H 0.590073 0.552356 0.184909 0.088 Uiso 1 1 calc R . . . .
C12 C 0.7636(14) 0.5012(11) 0.1614(4) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.792017 0.572137 0.152142 0.084 Uiso 1 1 calc R . . . .
C13 C 0.8480(10) 0.4079(9) 0.1544(4) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.6307(11) 0.1780(10) 0.2080(4) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.681563 0.120687 0.190655 0.082 Uiso 1 1 calc R . . . .
C15 C 0.6539(15) 0.1647(11) 0.2660(5) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.741946 0.182215 0.273688 0.132 Uiso 1 1 calc GR . . . .
H15B H 0.635847 0.089021 0.275898 0.132 Uiso 1 1 calc GR . . . .
H15C H 0.598216 0.214845 0.284029 0.132 Uiso 1 1 calc GR . . . .
C16 C 0.4889(12) 0.1551(15) 0.1974(6) 0.114(6) Uani 1 1 d . . . . .
H16A H 0.436884 0.207411 0.215807 0.172 Uiso 1 1 calc GR . . . .
H16B H 0.467972 0.080230 0.207711 0.172 Uiso 1 1 calc GR . . . .
H16C H 0.472667 0.163212 0.161975 0.172 Uiso 1 1 calc GR . . . .
C17 C 0.9798(12) 0.4250(12) 0.1313(5) 0.073(3) Uani 1 1 d . . . . .
H17 H 1.023966 0.352554 0.129761 0.087 Uiso 1 1 calc R . . . .
C18 C 0.9625(18) 0.4709(12) 0.0759(5) 0.109(6) Uani 1 1 d . . . . .
H18A H 0.905777 0.422376 0.057512 0.163 Uiso 1 1 calc GR . . . .
H18B H 1.044691 0.473416 0.059430 0.163 Uiso 1 1 calc GR . . . .
H18C H 0.926474 0.544896 0.077104 0.163 Uiso 1 1 calc GR . . . .
C19 C 1.0625(14) 0.5067(12) 0.1620(6) 0.097(5) Uani 1 1 d . . . . .
H19A H 1.022377 0.579138 0.162242 0.146 Uiso 1 1 calc GR . . . .
H19B H 1.146364 0.512344 0.147097 0.146 Uiso 1 1 calc GR . . . .
H19C H 1.070344 0.479790 0.195977 0.146 Uiso 1 1 calc GR . . . .
C20 C 1.0058(11) -0.1113(9) 0.0788(4) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.9366(17) -0.2438(12) 0.0266(6) 0.110(6) Uani 1 1 d . . . . .
H21A H 0.871803 -0.293234 0.040661 0.132 Uiso 1 1 calc R . . . .
H21B H 0.975519 -0.279963 -0.002354 0.132 Uiso 1 1 calc R . . . .
C22 C 0.8771(11) -0.1311(9) 0.0117(4) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.783146 -0.137773 0.012297 0.074 Uiso 1 1 calc R . . . .
C24 C 0.8651(15) -0.1660(12) -0.0794(5) 0.091(4) Uani 1 1 d . . . . .
H24A H 0.903316 -0.238605 -0.075180 0.137 Uiso 1 1 calc GR . . . .
H24B H 0.885203 -0.137667 -0.112274 0.137 Uiso 1 1 calc GR . . . .
H24C H 0.773401 -0.171875 -0.075717 0.137 Uiso 1 1 calc GR . . . .
C25 C 0.860(2) 0.0288(13) -0.0474(6) 0.134(7) Uani 1 1 d . . . . .
H25A H 0.768246 0.023809 -0.045445 0.201 Uiso 1 1 calc GR . . . .
H25B H 0.884724 0.056175 -0.080052 0.201 Uiso 1 1 calc GR . . . .
H25C H 0.891153 0.079215 -0.021948 0.201 Uiso 1 1 calc GR . . . .
C26 C 1.0631(14) -0.081(2) -0.0431(5) 0.157(9) Uani 1 1 d . . . . .
H26A H 1.099955 -0.084646 -0.009972 0.236 Uiso 1 1 calc GR . . . .
H26B H 1.088260 -0.012752 -0.059186 0.236 Uiso 1 1 calc GR . . . .
H26C H 1.093090 -0.143722 -0.062658 0.236 Uiso 1 1 calc GR . . . .
Cl2 Cl 1.2941(4) 0.1532(4) 0.04983(17) 0.1025(15) Uani 1 1 d . . . . .
O8 O 1.2920(12) 0.0363(12) 0.0534(6) 0.151(6) Uani 1 1 d . . . . .
O9 O 1.2361(12) 0.1960(15) 0.0943(5) 0.167(6) Uani 1 1 d . . . . .
O10 O 1.2192(12) 0.1861(11) 0.0073(5) 0.139(5) Uani 1 1 d . . . . .
O11 O 1.4185(8) 0.1958(10) 0.0434(5) 0.114(4) Uani 1 1 d . . . . .
O12 O 1.5391(16) -0.0456(13) 0.0563(7) 0.183(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.168(8) . ?
Ni1 O6 2.005(8) . ?
Ni1 O7 2.049(7) . ?
Ni1 N1 2.195(8) . ?
Ni1 N2 1.974(8) . ?
Ni1 N3 2.156(8) . ?
Cl1 O2 1.404(9) . ?
Cl1 O3 1.378(13) . ?
Cl1 O4 1.277(16) . ?
Cl1 O5 1.33(2) . ?
O1 C20 1.343(13) . ?
O1 C21 1.460(16) . ?
O6 H6A 0.8583 . ?
O6 H6B 0.8571 . ?
O7 H7A 0.8735 . ?
O7 H7B 0.8746 . ?
N1 C6 1.326(12) . ?
N1 C8 1.428(12) . ?
N2 C1 1.332(12) . ?
N2 C5 1.349(13) . ?
N3 C20 1.275(13) . ?
N3 C22 1.504(12) . ?
C0AA C22 1.515(16) . ?
C0AA C24 1.536(16) . ?
C0AA C25 1.51(2) . ?
C0AA C26 1.508(18) . ?
C1 C2 1.384(13) . ?
C1 C6 1.492(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.341(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(14) . ?
C5 C20 1.458(15) . ?
C6 C7 1.467(14) . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C8 C9 1.424(14) . ?
C8 C13 1.396(15) . ?
C9 C10 1.376(15) . ?
C9 C14 1.517(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.339(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.431(16) . ?
C13 C17 1.513(15) . ?
C14 H14 0.9800 . ?
C14 C15 1.565(17) . ?
C14 C16 1.524(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.579(18) . ?
C17 C19 1.535(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.533(17) . ?
C22 H22 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl2 O8 1.399(13) . ?
Cl2 O9 1.420(15) . ?
Cl2 O10 1.425(12) . ?
Cl2 O11 1.399(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
O2 Ni1 N1 94.9(3) . . ?
O6 Ni1 O2 83.7(4) . . ?
O6 Ni1 O7 88.8(4) . . ?
O6 Ni1 N1 101.0(3) . . ?
O6 Ni1 N3 103.7(3) . . ?
O7 Ni1 O2 172.4(4) . . ?
O7 Ni1 N1 87.4(3) . . ?
O7 Ni1 N3 94.0(3) . . ?
N2 Ni1 O2 91.0(4) . . ?
N2 Ni1 O6 174.1(4) . . ?
N2 Ni1 O7 96.6(3) . . ?
N2 Ni1 N1 76.8(3) . . ?
N2 Ni1 N3 78.5(3) . . ?
N3 Ni1 O2 87.0(3) . . ?
N3 Ni1 N1 155.3(3) . . ?
O3 Cl1 O2 112.9(7) . . ?
O4 Cl1 O2 107.8(12) . . ?
O4 Cl1 O3 114.1(15) . . ?
O4 Cl1 O5 112(2) . . ?
O5 Cl1 O2 103.4(13) . . ?
O5 Cl1 O3 106.6(13) . . ?
C20 O1 C21 104.9(9) . . ?
Cl1 O2 Ni1 146.5(6) . . ?
Ni1 O6 H6A 110.0 . . ?
Ni1 O6 H6B 109.9 . . ?
H6A O6 H6B 108.9 . . ?
Ni1 O7 H7A 110.1 . . ?
Ni1 O7 H7B 111.2 . . ?
H7A O7 H7B 107.7 . . ?
C6 N1 Ni1 113.0(7) . . ?
C6 N1 C8 118.6(8) . . ?
C8 N1 Ni1 127.9(6) . . ?
C1 N2 Ni1 121.0(6) . . ?
C1 N2 C5 119.6(9) . . ?
C5 N2 Ni1 119.4(7) . . ?
C20 N3 Ni1 108.4(7) . . ?
C20 N3 C22 107.1(8) . . ?
C22 N3 Ni1 142.4(7) . . ?
C22 C0AA C24 107.1(11) . . ?
C25 C0AA C22 109.8(11) . . ?
C25 C0AA C24 108.7(11) . . ?
C26 C0AA C22 110.9(11) . . ?
C26 C0AA C24 109.5(12) . . ?
C26 C0AA C25 110.8(17) . . ?
N2 C1 C2 120.7(10) . . ?
N2 C1 C6 114.0(8) . . ?
C2 C1 C6 125.2(10) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(10) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(10) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.5(11) . . ?
C5 C4 H4 121.2 . . ?
N2 C5 C4 121.9(10) . . ?
N2 C5 C20 109.7(9) . . ?
C4 C5 C20 128.4(11) . . ?
N1 C6 C1 115.0(9) . . ?
N1 C6 C7 125.4(9) . . ?
C7 C6 C1 119.6(9) . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7D 109.5 . . ?
C6 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C9 C8 N1 118.1(9) . . ?
C13 C8 N1 120.7(9) . . ?
C13 C8 C9 121.0(10) . . ?
C8 C9 C14 119.2(9) . . ?
C10 C9 C8 116.9(11) . . ?
C10 C9 C14 123.5(11) . . ?
C9 C10 H10 117.7 . . ?
C11 C10 C9 124.6(12) . . ?
C11 C10 H10 117.7 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(12) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(12) . . ?
C13 C12 H12 118.7 . . ?
C8 C13 C12 116.4(10) . . ?
C8 C13 C17 123.4(10) . . ?
C12 C13 C17 120.2(11) . . ?
C9 C14 H14 108.0 . . ?
C9 C14 C15 111.3(10) . . ?
C9 C14 C16 113.1(12) . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C16 C14 C15 108.2(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 108.7 . . ?
C13 C17 C18 108.7(11) . . ?
C13 C17 C19 112.1(10) . . ?
C18 C17 H17 108.7 . . ?
C19 C17 H17 108.7 . . ?
C19 C17 C18 109.7(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C5 118.5(10) . . ?
N3 C20 O1 118.5(10) . . ?
N3 C20 C5 122.9(10) . . ?
O1 C21 H21A 110.8 . . ?
O1 C21 H21B 110.8 . . ?
O1 C21 C22 104.9(10) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
N3 C22 C0AA 112.6(9) . . ?
N3 C22 C21 101.4(9) . . ?
N3 C22 H22 109.0 . . ?
C0AA C22 C21 115.4(11) . . ?
C0AA C22 H22 109.0 . . ?
C21 C22 H22 109.0 . . ?
C0AA C24 H24A 109.5 . . ?
C0AA C24 H24B 109.5 . . ?
C0AA C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C0AA C25 H25A 109.5 . . ?
C0AA C25 H25B 109.5 . . ?
C0AA C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C0AA C26 H26A 109.5 . . ?
C0AA C26 H26B 109.5 . . ?
C0AA C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 Cl2 O9 107.2(9) . . ?
O8 Cl2 O10 108.6(9) . . ?
O8 Cl2 O11 112.6(8) . . ?
O9 Cl2 O10 109.1(9) . . ?
O11 Cl2 O9 111.2(9) . . ?
O11 Cl2 O10 108.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
####################################################################### 
# 
# 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_170718_zhy8126
_database_code_depnum_ccdc_archive 'CCDC 1563109'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ZHY8126
_chemical_formula_moiety         'C22 H18 O'
_chemical_formula_sum            'C22 H18 O'
_chemical_formula_weight         298.36
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h o'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.96436(13)
_cell_length_b                   7.91974(13)
_cell_length_c                   15.2392(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.2266(16)
_cell_angle_gamma                90
_cell_volume                     839.90(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7881
_cell_measurement_theta_min      5.5815
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14602
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.899
_diffrn_reflns_theta_max         66.899
_diffrn_reflns_theta_min         5.811
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6938  125.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6938   38.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6938   38.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00   73.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  122.00  163.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   73.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -85.0000  116.0000 110

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  163.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega  140.00  165.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   61.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega  113.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega  122.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   51.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   76.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 18 omega   71.00  165.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 19 omega   13.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6938   52.0000  134.0000 103

#__ type_ start__ end____ width___ exp.time_
 20 omega    8.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6938   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega    8.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6938   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 22 omega  -32.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6938  -52.0000   45.0000 102

#__ type_ start__ end____ width___ exp.time_
 23 omega -159.00  -51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -69.0000  -28.0000 108

#__ type_ start__ end____ width___ exp.time_
 24 omega -162.00  -49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
 25 omega -162.00  -49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 26 omega -121.00  -18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  125.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 27 omega -162.00  -49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
 28 omega   60.00  172.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega    8.00  131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -88.0000   -9.0000 123

#__ type_ start__ end____ width___ exp.time_
 30 omega   60.00  172.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 31 omega   19.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 32 omega    8.00  132.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -133.0000 124

#__ type_ start__ end____ width___ exp.time_
 33 omega   66.00  168.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 34 omega   60.00  132.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0083773000
_diffrn_orient_matrix_UB_12      0.0581705000
_diffrn_orient_matrix_UB_13      0.0962470000
_diffrn_orient_matrix_UB_21      0.1770549000
_diffrn_orient_matrix_UB_22      -0.1095116000
_diffrn_orient_matrix_UB_23      0.0241978000
_diffrn_orient_matrix_UB_31      0.1326544000
_diffrn_orient_matrix_UB_32      0.1498600000
_diffrn_orient_matrix_UB_33      -0.0196285000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                2829
_reflns_number_total             2962
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+0.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1077
_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:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
O1 O 0.8142(4) 1.0389(4) 0.14562(19) 0.1273(10) Uani 1 1 d . . . . .
C1 C 0.7332(3) 0.8563(4) 0.26387(19) 0.0779(7) Uani 1 1 d . . . . .
H1A H 0.734919 0.944406 0.308115 0.093 Uiso 1 1 calc R . . . .
H1B H 0.851315 0.791788 0.270222 0.093 Uiso 1 1 calc R . . . .
C2 C 0.7118(4) 0.9303(3) 0.1742(2) 0.0803(7) Uani 1 1 d . . . . .
C3 C 0.5502(3) 0.8479(3) 0.12630(16) 0.0654(6) Uani 1 1 d . . . . .
C4 C 0.4653(3) 0.7395(3) 0.18096(13) 0.0540(5) Uani 1 1 d . . . . .
C5 C 0.5574(3) 0.7410(3) 0.27290(14) 0.0578(5) Uani 1 1 d . . . . .
H5 H 0.600405 0.626741 0.288634 0.069 Uiso 1 1 calc R . . . .
C6 C 0.5073(5) 0.8838(5) 0.03170(19) 0.0931(9) Uani 1 1 d . . . . .
H6A H 0.446720 0.787059 0.004572 0.140 Uiso 1 1 calc GR . . . .
H6B H 0.624687 0.908108 0.003246 0.140 Uiso 1 1 calc GR . . . .
H6C H 0.422688 0.979218 0.026262 0.140 Uiso 1 1 calc GR . . . .
C7 C 0.2993(3) 0.6295(3) 0.15973(12) 0.0527(4) Uani 1 1 d . . . . .
C8 C 0.2950(4) 0.4645(3) 0.19038(15) 0.0674(6) Uani 1 1 d . . . . .
H8 H 0.396004 0.424012 0.226135 0.081 Uiso 1 1 calc R . . . .
C9 C 0.1408(4) 0.3593(4) 0.16802(17) 0.0830(8) Uani 1 1 d . . . . .
H9 H 0.140665 0.248495 0.188192 0.100 Uiso 1 1 calc R . . . .
C10 C -0.0097(4) 0.4168(4) 0.11701(18) 0.0847(8) Uani 1 1 d . . . . .
H10 H -0.111822 0.345588 0.101835 0.102 Uiso 1 1 calc R . . . .
C11 C -0.0097(4) 0.5797(4) 0.08829(19) 0.0838(8) Uani 1 1 d . . . . .
H11 H -0.113723 0.619912 0.054359 0.101 Uiso 1 1 calc R . . . .
C12 C 0.1432(3) 0.6861(3) 0.10896(16) 0.0675(6) Uani 1 1 d . . . . .
H12 H 0.140974 0.796750 0.088533 0.081 Uiso 1 1 calc R . . . .
C13 C 0.4230(3) 0.8058(2) 0.34173(13) 0.0523(4) Uani 1 1 d . . . . .
C14 C 0.2840(3) 0.9299(3) 0.32039(15) 0.0614(5) Uani 1 1 d . . . . .
H14 H 0.269529 0.967619 0.262714 0.074 Uiso 1 1 calc R . . . .
C15 C 0.1703(3) 0.9959(3) 0.38254(16) 0.0651(6) Uani 1 1 d . . . . .
H15 H 0.080213 1.078160 0.366732 0.078 Uiso 1 1 calc R . . . .
C16 C 0.1875(3) 0.9409(3) 0.47077(14) 0.0568(5) Uani 1 1 d . . . . .
C17 C 0.3282(3) 0.8174(3) 0.49345(14) 0.0539(5) Uani 1 1 d . . . . .
C18 C 0.4428(3) 0.7520(3) 0.42706(14) 0.0557(5) Uani 1 1 d . . . . .
H18 H 0.534348 0.670206 0.441635 0.067 Uiso 1 1 calc R . . . .
C19 C 0.0688(3) 1.0026(3) 0.53656(18) 0.0719(6) Uani 1 1 d . . . . .
H19 H -0.024234 1.083231 0.522222 0.086 Uiso 1 1 calc R . . . .
C20 C 0.0887(4) 0.9455(4) 0.62094(18) 0.0780(7) Uani 1 1 d . . . . .
H20 H 0.008726 0.986653 0.663487 0.094 Uiso 1 1 calc R . . . .
C21 C 0.2288(4) 0.8256(4) 0.64347(17) 0.0750(6) Uani 1 1 d . . . . .
H21 H 0.242103 0.787909 0.701184 0.090 Uiso 1 1 calc R . . . .
C22 C 0.3460(4) 0.7633(3) 0.58212(15) 0.0686(6) Uani 1 1 d . . . . .
H22 H 0.439350 0.684171 0.598467 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.209(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.489(4) . ?
C1 C5 1.538(3) . ?
C2 C3 1.471(4) . ?
C3 C4 1.349(3) . ?
C3 C6 1.488(4) . ?
C4 C5 1.518(3) . ?
C4 C7 1.474(3) . ?
C5 H5 0.9800 . ?
C5 C13 1.522(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.388(3) . ?
C7 C12 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(3) . ?
C13 C18 1.370(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(3) . ?
C16 C17 1.418(3) . ?
C16 C19 1.411(3) . ?
C17 C18 1.411(3) . ?
C17 C22 1.418(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.365(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(4) . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C2 C1 C5 105.32(19) . . ?
C5 C1 H1A 110.7 . . ?
C5 C1 H1B 110.7 . . ?
O1 C2 C1 124.8(3) . . ?
O1 C2 C3 126.0(3) . . ?
C3 C2 C1 109.2(2) . . ?
C2 C3 C6 121.2(2) . . ?
C4 C3 C2 108.7(2) . . ?
C4 C3 C6 130.0(2) . . ?
C3 C4 C5 112.67(19) . . ?
C3 C4 C7 126.87(19) . . ?
C7 C4 C5 120.45(17) . . ?
C1 C5 H5 109.5 . . ?
C4 C5 C1 103.37(19) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 C13 112.94(16) . . ?
C13 C5 C1 111.99(18) . . ?
C13 C5 H5 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 120.7(2) . . ?
C12 C7 C4 121.56(19) . . ?
C12 C7 C8 117.8(2) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.7(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C5 120.78(19) . . ?
C18 C13 C5 120.51(17) . . ?
C18 C13 C14 118.60(19) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.89(19) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.45(19) . . ?
C19 C16 C15 122.6(2) . . ?
C19 C16 C17 118.9(2) . . ?
C16 C17 C22 118.34(19) . . ?
C18 C17 C16 118.88(19) . . ?
C18 C17 C22 122.8(2) . . ?
C13 C18 C17 121.85(19) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C16 C19 H19 119.5 . . ?
C20 C19 C16 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 120.9(2) . . ?
C21 C22 H22 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
####################################################################### 
# 
# 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_zhy8105_2
_audit_block_doi                 10.5517/ccdc.csd.cc1pd9yb
_database_code_depnum_ccdc_archive 'CCDC 1560972'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        zhy8105
_chemical_formula_moiety         'C26 H39 Cl Fe N3 O7, Cl O4, H2 O'
_chemical_formula_sum            'C26 H41 Cl2 Fe N3 O12'
_chemical_formula_weight         714.37
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.3081(3)
_cell_length_b                   11.9800(2)
_cell_length_c                   26.1548(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3229.88(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6800
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      67.9420
_cell_measurement_theta_min      3.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13721
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 Hypix-6000HE
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -57.00   0.50    0.50    --  -47.40 -31.00  35.00   52
  2  ω      8.00  40.00   0.50    0.50    --  -47.40  31.00-164.00   64
  3  ω    -45.00 -20.00   0.50    0.50    --  -47.40  31.00-164.00   50
  4  ω    -81.00 -56.00   0.50    1.00    -- -105.60  31.00-164.00   50
  5  ω   -156.00-130.00   0.50    1.00    -- -105.60 -31.00  35.00   52
  6  ω    -49.00 -22.00   0.50    0.50    --    5.00 -31.00  35.00   54
  7  ω     43.00  94.00   0.50    0.50    --    5.00  57.00 -90.00  102
  8  ω    -77.00  41.00   0.50    0.50    --  -47.40  57.00 -90.00  236
  9  ω    -90.00 -65.00   0.50    1.00    -- -105.60  57.00-150.00   50
 10  ω    -53.00 -16.00   0.50    1.00    -- -105.60  57.00 -60.00   74
 11  ω   -137.00 -16.00   0.50    1.00    -- -105.60  57.00-180.00  242
 12  ω    -58.00 -17.00   0.50    1.00    -- -105.60  57.00-150.00   82
 13  ω   -126.00 -24.00   0.50    1.00    -- -105.60  75.00 -60.00  204
 14  ω   -132.00-107.00   0.50    1.00    -- -105.60  57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268020000
_diffrn_orient_matrix_UB_12      -0.0152240000
_diffrn_orient_matrix_UB_13      -0.0575447000
_diffrn_orient_matrix_UB_21      0.0538056000
_diffrn_orient_matrix_UB_22      -0.1197697000
_diffrn_orient_matrix_UB_23      0.0028021000
_diffrn_orient_matrix_UB_31      -0.1367500000
_diffrn_orient_matrix_UB_32      -0.0442218000
_diffrn_orient_matrix_UB_33      0.0124303000
_diffrn_oxdiff_ac3_digest_frames 
;
01b68c997098c8854c18f6b160c8c7ca6001362646f
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01ab9cb492dede85f8022d28a2911ab2d19093
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode X-ray tube'
_diffrn_source_type              'MM007(Cu) X-ray Source'
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                5219
_reflns_number_total             5690
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.066
_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)+(0.0701P)²+1.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1292
_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, All O(H,H) groups
2.a Free rotating group:
 O12(H12A,H12B)
2.b Rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
2.c Ternary CH refined with riding coordinates:
 C14(H14), C16(H16), C19(H19)
2.d Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11)
2.f Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.84493(8) 0.58168(6) 0.59836(3) 0.0217(2) Uani 1 1 d . . . . .
Cl1 Cl 0.70746(15) 0.36531(12) 0.66868(5) 0.0382(3) Uani 1 1 d . . . . .
O1 O 1.0155(4) 0.2721(3) 0.56826(14) 0.0299(8) Uani 1 1 d . . . . .
O2 O 0.7083(4) 0.4621(3) 0.63436(17) 0.0408(10) Uani 1 1 d . . . . .
O3 O 0.5824(6) 0.3167(6) 0.6640(4) 0.105(3) Uani 1 1 d . . . . .
O4 O 0.8058(5) 0.2879(4) 0.65364(18) 0.0525(13) Uani 1 1 d . . . . .
O5 O 0.7314(9) 0.4022(6) 0.7185(2) 0.115(3) Uani 1 1 d . . . . .
O6 O 0.6773(4) 0.6305(4) 0.56378(18) 0.0482(11) Uani 1 1 d . . . . .
H6A H 0.674424 0.701677 0.562185 0.072 Uiso 1 1 d GR . . . .
H6B H 0.612844 0.606897 0.581115 0.072 Uiso 1 1 d GR . . . .
O7 O 0.9387(4) 0.7005(3) 0.55392(14) 0.0348(9) Uani 1 1 d . . . . .
H7A H 0.973187 0.749183 0.573373 0.052 Uiso 1 1 d GR . . . .
H7B H 0.884105 0.732034 0.534278 0.052 Uiso 1 1 d GR . . . .
N1 N 0.8756(4) 0.7019(3) 0.66361(15) 0.0203(8) Uani 1 1 d . . . . .
N2 N 1.0034(4) 0.5215(3) 0.64029(14) 0.0202(8) Uani 1 1 d . . . . .
N3 N 0.9121(4) 0.4353(3) 0.55527(15) 0.0232(9) Uani 1 1 d . . . . .
C1 C 0.8515(5) 0.9061(4) 0.65509(18) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.7702(6) 0.9995(5) 0.6598(2) 0.0325(13) Uani 1 1 d . . . . .
H2 H 0.801296 1.068971 0.649612 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6468(6) 0.9920(5) 0.6787(2) 0.0330(12) Uani 1 1 d . . . . .
H3 H 0.595449 1.055378 0.681882 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5992(6) 0.8873(5) 0.69326(19) 0.0314(12) Uani 1 1 d . . . . .
H4 H 0.515104 0.881621 0.705916 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6740(5) 0.7926(4) 0.68922(18) 0.0256(11) Uani 1 1 d . . . . .
C6 C 0.8018(5) 0.8024(4) 0.67028(17) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.9748(5) 0.6824(4) 0.69246(18) 0.0208(10) Uani 1 1 d . . . . .
C8 C 1.0484(5) 0.5781(4) 0.68097(17) 0.0195(9) Uani 1 1 d . . . . .
C9 C 1.1549(5) 0.5404(4) 0.70764(18) 0.0238(10) Uani 1 1 d . . . . .
H9 H 1.187510 0.581160 0.735047 0.029 Uiso 1 1 calc R . . . .
C10 C 1.2133(6) 0.4403(4) 0.69300(19) 0.0276(11) Uani 1 1 d . . . . .
H10 H 1.285042 0.413392 0.710699 0.033 Uiso 1 1 calc R . . . .
C11 C 1.1638(5) 0.3816(4) 0.65211(18) 0.0246(10) Uani 1 1 d . . . . .
H11 H 1.200481 0.314100 0.642149 0.030 Uiso 1 1 calc R . . . .
C12 C 1.0592(5) 0.4250(4) 0.62637(17) 0.0220(10) Uani 1 1 d . . . . .
C13 C 0.9932(5) 0.3780(4) 0.58164(18) 0.0234(10) Uani 1 1 d . . . . .
C14 C 0.8678(5) 0.3628(4) 0.51258(19) 0.0273(11) Uani 1 1 d . . . . .
H14 H 0.772804 0.364256 0.511216 0.033 Uiso 1 1 calc R . . . .
C15 C 0.9120(6) 0.2472(4) 0.5310(2) 0.0334(12) Uani 1 1 d . . . . .
H15A H 0.841079 0.207285 0.547158 0.040 Uiso 1 1 calc R . . . .
H15B H 0.945023 0.202974 0.502847 0.040 Uiso 1 1 calc R . . . .
C16 C 0.9864(6) 0.9225(4) 0.6323(2) 0.0314(12) Uani 1 1 d . . . . .
H16 H 1.029505 0.849580 0.631388 0.038 Uiso 1 1 calc R . . . .
C17 C 0.9778(7) 0.9664(5) 0.5775(2) 0.0422(15) Uani 1 1 d . . . . .
H17A H 0.918515 0.921063 0.558276 0.063 Uiso 1 1 calc GR . . . .
H17B H 1.062042 0.963592 0.561924 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.947406 1.042157 0.577934 0.063 Uiso 1 1 calc GR . . . .
C18 C 1.0698(7) 1.0011(5) 0.6644(3) 0.0430(15) Uani 1 1 d . . . . .
H18A H 1.033675 1.074952 0.663253 0.064 Uiso 1 1 calc GR . . . .
H18B H 1.156422 1.002480 0.650991 0.064 Uiso 1 1 calc GR . . . .
H18C H 1.071599 0.975401 0.699169 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.6248(6) 0.6795(4) 0.7076(2) 0.0330(13) Uani 1 1 d . . . . .
H19 H 0.672274 0.622067 0.688588 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6556(6) 0.6626(4) 0.7646(2) 0.0343(12) Uani 1 1 d . . . . .
H20A H 0.745792 0.677634 0.770607 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.636478 0.586986 0.774148 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.603696 0.712673 0.784703 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.4808(7) 0.6607(6) 0.6978(3) 0.0522(17) Uani 1 1 d . . . . .
H21A H 0.430875 0.707054 0.720338 0.078 Uiso 1 1 calc GR . . . .
H21B H 0.459865 0.583744 0.703848 0.078 Uiso 1 1 calc GR . . . .
H21C H 0.460978 0.679430 0.662964 0.078 Uiso 1 1 calc GR . . . .
C22 C 1.0206(6) 0.7519(4) 0.7361(2) 0.0290(11) Uani 1 1 d . . . . .
H22A H 1.106160 0.779377 0.728961 0.043 Uiso 1 1 calc GR . . . .
H22B H 1.022586 0.707325 0.766624 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.962561 0.813660 0.740920 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.9216(5) 0.3996(4) 0.46053(18) 0.0285(11) Uani 1 1 d . . . . .
C24 C 1.0698(6) 0.3823(6) 0.4586(2) 0.0409(14) Uani 1 1 d . . . . .
H24A H 1.110098 0.424322 0.485500 0.061 Uiso 1 1 calc GR . . . .
H24B H 1.102366 0.407308 0.426149 0.061 Uiso 1 1 calc GR . . . .
H24C H 1.089245 0.304491 0.462863 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.8572(7) 0.3272(5) 0.4195(2) 0.0408(14) Uani 1 1 d . . . . .
H25A H 0.874767 0.249989 0.426386 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.891202 0.346725 0.386545 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.765179 0.339622 0.419938 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.8894(7) 0.5217(5) 0.4506(2) 0.0402(15) Uani 1 1 d . . . . .
H26A H 0.798745 0.534120 0.456615 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.909707 0.539839 0.415710 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.939596 0.568020 0.473044 0.060 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.26787(18) 0.65951(17) 0.54993(8) 0.0631(6) Uani 1 1 d . . . . .
O8 O 0.3986(4) 0.6975(4) 0.54350(19) 0.0488(12) Uani 1 1 d . . . . .
O9 O 0.2037(8) 0.7157(7) 0.5907(3) 0.113(3) Uani 1 1 d . . . . .
O10 O 0.1988(7) 0.6787(6) 0.5021(3) 0.101(3) Uani 1 1 d . . . . .
O11 O 0.2629(7) 0.5447(5) 0.5597(3) 0.081(2) Uani 1 1 d . . . . .
O12 O 0.5117(7) 0.4553(5) 0.5589(3) 0.0700(16) Uani 1 1 d . . . . .
H12A H 0.433174 0.476975 0.558281 0.105 Uiso 1 1 d G . . . .
H12B H 0.519926 0.402952 0.580588 0.105 Uiso 1 1 d G . . . .


_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
Fe1 O2 2.219(4) . ?
Fe1 O6 2.036(4) . ?
Fe1 O7 2.077(4) . ?
Fe1 N1 2.255(4) . ?
Fe1 N2 2.095(4) . ?
Fe1 N3 2.196(4) . ?
Cl1 O2 1.466(4) . ?
Cl1 O3 1.420(6) . ?
Cl1 O4 1.428(5) . ?
Cl1 O5 1.398(6) . ?
O1 C13 1.336(6) . ?
O1 C15 1.475(7) . ?
O6 H6A 0.8540 . ?
O6 H6B 0.8531 . ?
O7 H7A 0.8511 . ?
O7 H7B 0.8505 . ?
N1 C6 1.435(6) . ?
N1 C7 1.292(7) . ?
N2 C8 1.344(6) . ?
N2 C12 1.342(6) . ?
N3 C13 1.283(7) . ?
N3 C14 1.487(6) . ?
C1 C2 1.403(8) . ?
C1 C6 1.401(7) . ?
C1 C16 1.525(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(7) . ?
C5 C6 1.412(7) . ?
C5 C19 1.525(7) . ?
C7 C8 1.492(6) . ?
C7 C22 1.490(7) . ?
C8 C9 1.377(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 C13 1.466(7) . ?
C14 H14 0.9800 . ?
C14 C15 1.535(8) . ?
C14 C23 1.535(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9800 . ?
C16 C17 1.530(8) . ?
C16 C18 1.526(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.538(8) . ?
C19 C21 1.523(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.543(8) . ?
C23 C25 1.531(7) . ?
C23 C26 1.522(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl2 O8 1.432(5) . ?
Cl2 O9 1.424(8) . ?
Cl2 O10 1.458(7) . ?
Cl2 O11 1.400(6) . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8499 . ?

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 Fe1 N1 100.38(15) . . ?
O6 Fe1 O2 80.55(18) . . ?
O6 Fe1 O7 87.09(18) . . ?
O6 Fe1 N1 105.75(18) . . ?
O6 Fe1 N2 173.17(18) . . ?
O6 Fe1 N3 105.59(18) . . ?
O7 Fe1 O2 167.36(17) . . ?
O7 Fe1 N1 85.43(15) . . ?
O7 Fe1 N2 99.54(16) . . ?
O7 Fe1 N3 96.51(15) . . ?
N2 Fe1 O2 92.90(16) . . ?
N2 Fe1 N1 73.41(15) . . ?
N2 Fe1 N3 75.42(15) . . ?
N3 Fe1 O2 84.39(16) . . ?
N3 Fe1 N1 148.65(16) . . ?
O3 Cl1 O2 106.1(3) . . ?
O3 Cl1 O4 110.7(4) . . ?
O4 Cl1 O2 109.9(3) . . ?
O5 Cl1 O2 108.6(4) . . ?
O5 Cl1 O3 111.8(6) . . ?
O5 Cl1 O4 109.7(4) . . ?
C13 O1 C15 103.9(4) . . ?
Cl1 O2 Fe1 140.8(3) . . ?
Fe1 O6 H6A 109.8 . . ?
Fe1 O6 H6B 109.3 . . ?
H6A O6 H6B 109.2 . . ?
Fe1 O7 H7A 109.2 . . ?
Fe1 O7 H7B 109.5 . . ?
H7A O7 H7B 109.5 . . ?
C6 N1 Fe1 123.6(3) . . ?
C7 N1 Fe1 115.9(3) . . ?
C7 N1 C6 120.0(4) . . ?
C8 N2 Fe1 120.7(3) . . ?
C12 N2 Fe1 119.2(3) . . ?
C12 N2 C8 120.1(4) . . ?
C13 N3 Fe1 110.9(3) . . ?
C13 N3 C14 106.9(4) . . ?
C14 N3 Fe1 139.0(3) . . ?
C2 C1 C16 118.4(5) . . ?
C6 C1 C2 117.7(5) . . ?
C6 C1 C16 123.9(4) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 C19 121.4(5) . . ?
C6 C5 C19 119.7(4) . . ?
C1 C6 N1 121.0(4) . . ?
C1 C6 C5 121.0(5) . . ?
C5 C6 N1 117.8(4) . . ?
N1 C7 C8 115.9(4) . . ?
N1 C7 C22 126.7(4) . . ?
C22 C7 C8 117.5(4) . . ?
N2 C8 C7 114.0(4) . . ?
N2 C8 C9 120.7(4) . . ?
C9 C8 C7 125.3(4) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 122.0(4) . . ?
N2 C12 C13 110.4(4) . . ?
C11 C12 C13 127.6(4) . . ?
O1 C13 C12 119.6(4) . . ?
N3 C13 O1 118.7(4) . . ?
N3 C13 C12 121.7(4) . . ?
N3 C14 H14 108.9 . . ?
N3 C14 C15 101.5(4) . . ?
N3 C14 C23 112.8(4) . . ?
C15 C14 H14 108.9 . . ?
C23 C14 H14 108.9 . . ?
C23 C14 C15 115.5(5) . . ?
O1 C15 C14 103.9(4) . . ?
O1 C15 H15A 111.0 . . ?
O1 C15 H15B 111.0 . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C1 C16 H16 108.0 . . ?
C1 C16 C17 110.9(5) . . ?
C1 C16 C18 112.2(5) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 109.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19 107.3 . . ?
C5 C19 C20 110.7(4) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 C5 113.7(5) . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C20 110.2(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 C24 110.4(4) . . ?
C25 C23 C14 107.6(5) . . ?
C25 C23 C24 109.3(5) . . ?
C26 C23 C14 110.5(4) . . ?
C26 C23 C24 109.8(5) . . ?
C26 C23 C25 109.2(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 Cl2 O10 108.0(4) . . ?
O9 Cl2 O8 112.0(4) . . ?
O9 Cl2 O10 109.9(5) . . ?
O11 Cl2 O8 111.6(4) . . ?
O11 Cl2 O9 108.1(5) . . ?
O11 Cl2 O10 107.0(4) . . ?
H12A O12 H12B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C6 C1 -99.5(5) . . . . ?
Fe1 N1 C6 C5 76.1(5) . . . . ?
Fe1 N1 C7 C8 -4.8(5) . . . . ?
Fe1 N1 C7 C22 176.5(4) . . . . ?
Fe1 N2 C8 C7 0.7(5) . . . . ?
Fe1 N2 C8 C9 -178.0(3) . . . . ?
Fe1 N2 C12 C11 179.6(4) . . . . ?
Fe1 N2 C12 C13 -0.1(5) . . . . ?
Fe1 N3 C13 O1 161.1(4) . . . . ?
Fe1 N3 C13 C12 -17.6(6) . . . . ?
Fe1 N3 C14 C15 -141.3(4) . . . . ?
Fe1 N3 C14 C23 94.5(6) . . . . ?
O3 Cl1 O2 Fe1 -166.0(5) . . . . ?
O4 Cl1 O2 Fe1 -46.3(5) . . . . ?
O5 Cl1 O2 Fe1 73.7(6) . . . . ?
N1 C7 C8 N2 2.9(6) . . . . ?
N1 C7 C8 C9 -178.5(5) . . . . ?
N2 C8 C9 C10 -2.2(7) . . . . ?
N2 C12 C13 O1 -166.1(4) . . . . ?
N2 C12 C13 N3 12.6(7) . . . . ?
N3 C14 C15 O1 -21.7(5) . . . . ?
N3 C14 C23 C24 67.2(6) . . . . ?
N3 C14 C23 C25 -173.7(4) . . . . ?
N3 C14 C23 C26 -54.5(6) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C1 C6 N1 175.9(4) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
C2 C1 C16 C17 -61.1(6) . . . . ?
C2 C1 C16 C18 61.9(6) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 C19 176.8(5) . . . . ?
C4 C5 C6 N1 -176.5(4) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C19 C20 -87.5(6) . . . . ?
C4 C5 C19 C21 37.3(7) . . . . ?
C6 N1 C7 C8 -177.4(4) . . . . ?
C6 N1 C7 C22 3.9(8) . . . . ?
C6 C1 C2 C3 0.5(8) . . . . ?
C6 C1 C16 C17 116.9(5) . . . . ?
C6 C1 C16 C18 -120.2(6) . . . . ?
C6 C5 C19 C20 88.8(6) . . . . ?
C6 C5 C19 C21 -146.4(5) . . . . ?
C7 N1 C6 C1 72.6(6) . . . . ?
C7 N1 C6 C5 -111.8(5) . . . . ?
C7 C8 C9 C10 179.2(4) . . . . ?
C8 N2 C12 C11 -1.0(7) . . . . ?
C8 N2 C12 C13 179.3(4) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 N2 -0.8(7) . . . . ?
C10 C11 C12 C13 178.8(5) . . . . ?
C11 C12 C13 O1 14.2(8) . . . . ?
C11 C12 C13 N3 -167.1(5) . . . . ?
C12 N2 C8 C7 -178.7(4) . . . . ?
C12 N2 C8 C9 2.5(7) . . . . ?
C13 O1 C15 C14 20.5(5) . . . . ?
C13 N3 C14 C15 15.6(5) . . . . ?
C13 N3 C14 C23 -108.7(5) . . . . ?
C14 N3 C13 O1 -2.8(6) . . . . ?
C14 N3 C13 C12 178.5(5) . . . . ?
C15 O1 C13 N3 -12.0(6) . . . . ?
C15 O1 C13 C12 166.8(5) . . . . ?
C15 C14 C23 C24 -49.0(6) . . . . ?
C15 C14 C23 C25 70.2(6) . . . . ?
C15 C14 C23 C26 -170.7(5) . . . . ?
C16 C1 C2 C3 178.6(5) . . . . ?
C16 C1 C6 N1 -2.1(7) . . . . ?
C16 C1 C6 C5 -177.5(5) . . . . ?
C19 C5 C6 N1 7.1(6) . . . . ?
C19 C5 C6 C1 -177.3(5) . . . . ?
C22 C7 C8 N2 -178.3(4) . . . . ?
C22 C7 C8 C9 0.4(7) . . . . ?
C23 C14 C15 O1 100.7(5) . . . . ?

_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.773
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
