# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_fxm-gj-5-cl-tempo
_database_code_depnum_ccdc_archive 'CCDC 1817767'
_audit_update_record             
;
2018-01-18 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H33 Cl N2 O3'
_chemical_formula_sum            'C23 H33 Cl N2 O3'
_chemical_formula_weight         420.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      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                   10.7530(5)
_cell_length_b                   11.5829(4)
_cell_length_c                   19.2555(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.949(4)
_cell_angle_gamma                90
_cell_volume                     2354.65(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    292.6(10)
_cell_measurement_theta_max      72.3300
_cell_measurement_theta_min      4.4450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13310
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.701
_diffrn_reflns_theta_min         4.477
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.6(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   55.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   63.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00   53.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   70.00  178.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  146.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  126.00   1.0000   20.2600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00   73.00   1.0000    5.0600
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -180.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1410921000
_diffrn_orient_matrix_UB_12      -0.0161646000
_diffrn_orient_matrix_UB_13      -0.0029961000
_diffrn_orient_matrix_UB_21      -0.0343619000
_diffrn_orient_matrix_UB_22      -0.0108932000
_diffrn_orient_matrix_UB_23      -0.0811291000
_diffrn_orient_matrix_UB_31      0.0143983000
_diffrn_orient_matrix_UB_32      0.1315496000
_diffrn_orient_matrix_UB_33      -0.0071808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3734
_reflns_number_total             4551
_reflns_odcompleteness_completeness 99.37
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.247
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.027
_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)+(0.1064P)²+0.3901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00J(H00H,H00I), C00L(H00J,H00L), C00N(H00P,H00Q)
2.b Aromatic/amide H refined with riding coordinates:
 N006(H006), C00E(H00E), C00F(H00F), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00I(H00C,H00D,H00G), C00M(H00M,H00N,H00O), C00O(H00R,H00S,H00T), C00P(H00U,
 H00V,H00W), C00R(H00X,H00Y,H), C00S(H00Z,HA,HB), C00T(H00,HC,HD)
;
_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
Cl01 Cl 0.84087(7) 0.21270(8) 0.85688(4) 0.1052(3) Uani 1 1 d . . . . .
O002 O 0.30345(12) 0.27522(10) 0.54369(6) 0.0464(3) Uani 1 1 d . . . . .
O003 O 0.37175(15) 0.47795(11) 0.62491(8) 0.0676(4) Uani 1 1 d . . . . .
N004 N 0.35889(13) 0.19626(11) 0.49971(7) 0.0426(3) Uani 1 1 d . . . . .
O005 O 0.24535(19) 0.20776(17) 0.71197(9) 0.0861(6) Uani 1 1 d . . . . .
N006 N 0.13198(17) 0.30955(18) 0.62120(10) 0.0693(5) Uani 1 1 d . . . . .
H006 H 0.1373 0.3401 0.5812 0.083 Uiso 1 1 calc R . . . .
C007 C 0.53005(17) 0.35742(15) 0.69475(9) 0.0490(4) Uani 1 1 d . . . . .
C008 C 0.41454(18) 0.38463(14) 0.64371(9) 0.0490(4) Uani 1 1 d . . . . .
C009 C 0.54603(17) 0.23831(15) 0.69979(9) 0.0456(4) Uani 1 1 d . . . . .
C00A C 0.35018(16) 0.26708(14) 0.61835(9) 0.0437(4) Uani 1 1 d . . . . .
C00B C 0.45010(17) 0.17592(14) 0.64590(9) 0.0461(4) Uani 1 1 d . . . . .
H00A H 0.4130 0.1121 0.6675 0.055 Uiso 1 1 calc R . . . .
H00B H 0.4887 0.1463 0.6079 0.055 Uiso 1 1 calc R . . . .
C00C C 0.23496(19) 0.25664(17) 0.65521(10) 0.0522(4) Uani 1 1 d . . . . .
C00D C 0.25576(18) 0.11641(16) 0.46609(9) 0.0516(4) Uani 1 1 d . . . . .
C00E C 0.64284(17) 0.19179(18) 0.74965(10) 0.0542(4) Uani 1 1 d . . . . .
H00E H 0.6542 0.1124 0.7545 0.065 Uiso 1 1 calc R . . . .
C00F C 0.6139(2) 0.43298(18) 0.73630(10) 0.0593(5) Uani 1 1 d . . . . .
H00F H 0.6043 0.5125 0.7309 0.071 Uiso 1 1 calc R . . . .
C00G C 0.42355(19) 0.26936(16) 0.45324(10) 0.0525(4) Uani 1 1 d . . . . .
C00H C 0.7221(2) 0.2687(2) 0.79194(11) 0.0638(5) Uani 1 1 d . . . . .
C00I C 0.2245(2) 0.03947(19) 0.52503(12) 0.0648(5) Uani 1 1 d . . . . .
H00C H 0.3014 0.0079 0.5518 0.097 Uiso 1 1 calc GR . . . .
H00D H 0.1699 -0.0222 0.5046 0.097 Uiso 1 1 calc GR . . . .
H00G H 0.1827 0.0845 0.5556 0.097 Uiso 1 1 calc GR . . . .
C00J C 0.3118(2) 0.04120(18) 0.41470(11) 0.0654(5) Uani 1 1 d . . . . .
H00H H 0.3768 -0.0079 0.4415 0.078 Uiso 1 1 calc R . . . .
H00I H 0.2458 -0.0084 0.3894 0.078 Uiso 1 1 calc R . . . .
C00K C 0.7104(2) 0.3876(2) 0.78518(11) 0.0657(6) Uani 1 1 d . . . . .
H00K H 0.7676 0.4359 0.8136 0.079 Uiso 1 1 calc R . . . .
C00L C 0.4697(2) 0.1881(2) 0.40086(12) 0.0675(6) Uani 1 1 d . . . . .
H00J H 0.5036 0.2340 0.3666 0.081 Uiso 1 1 calc R . . . .
H00L H 0.5382 0.1412 0.4263 0.081 Uiso 1 1 calc R . . . .
C00M C 0.3433(3) 0.36776(19) 0.41442(12) 0.0724(6) Uani 1 1 d . . . . .
H00M H 0.2814 0.3364 0.3765 0.109 Uiso 1 1 calc GR . . . .
H00N H 0.3971 0.4205 0.3955 0.109 Uiso 1 1 calc GR . . . .
H00O H 0.3010 0.4078 0.4469 0.109 Uiso 1 1 calc GR . . . .
C00N C 0.3686(3) 0.1096(2) 0.36188(11) 0.0715(6) Uani 1 1 d . . . . .
H00P H 0.4050 0.0576 0.3317 0.086 Uiso 1 1 calc R . . . .
H00Q H 0.3033 0.1549 0.3323 0.086 Uiso 1 1 calc R . . . .
C00O C 0.1336(2) 0.1751(2) 0.42886(13) 0.0727(6) Uani 1 1 d . . . . .
H00R H 0.1090 0.2328 0.4594 0.109 Uiso 1 1 calc GR . . . .
H00S H 0.0675 0.1185 0.4178 0.109 Uiso 1 1 calc GR . . . .
H00T H 0.1475 0.2107 0.3860 0.109 Uiso 1 1 calc GR . . . .
C00P C 0.5397(2) 0.3222(2) 0.50052(12) 0.0711(6) Uani 1 1 d . . . . .
H00U H 0.5129 0.3776 0.5317 0.107 Uiso 1 1 calc GR . . . .
H00V H 0.5912 0.3597 0.4717 0.107 Uiso 1 1 calc GR . . . .
H00W H 0.5879 0.2624 0.5279 0.107 Uiso 1 1 calc GR . . . .
C00Q C 0.0095(2) 0.3220(3) 0.64406(15) 0.0847(8) Uani 1 1 d . . . . .
C00R C 0.0275(3) 0.3905(4) 0.71158(19) 0.1128(12) Uani 1 1 d . . . . .
H00X H 0.0826 0.3491 0.7483 0.169 Uiso 1 1 calc GR . . . .
H00Y H -0.0530 0.4022 0.7251 0.169 Uiso 1 1 calc GR . . . .
H H 0.0645 0.4640 0.7045 0.169 Uiso 1 1 calc GR . . . .
C00S C -0.0747(4) 0.3895(6) 0.5855(3) 0.179(3) Uani 1 1 d . . . . .
H00Z H -0.0343 0.4612 0.5780 0.268 Uiso 1 1 calc GR . . . .
HA H -0.1546 0.4050 0.5990 0.268 Uiso 1 1 calc GR . . . .
HB H -0.0883 0.3451 0.5427 0.268 Uiso 1 1 calc GR . . . .
C00T C -0.0434(4) 0.2058(4) 0.6540(3) 0.168(2) Uani 1 1 d . . . . .
H00 H -0.0528 0.1632 0.6105 0.252 Uiso 1 1 calc GR . . . .
HC H -0.1245 0.2140 0.6673 0.252 Uiso 1 1 calc GR . . . .
HD H 0.0131 0.1652 0.6904 0.252 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
Cl01 C00H 1.735(2) . ?
O002 N004 1.4494(17) . ?
O002 C00A 1.433(2) . ?
O003 C008 1.203(2) . ?
N004 C00D 1.494(2) . ?
N004 C00G 1.496(2) . ?
O005 C00C 1.217(2) . ?
N006 H006 0.8600 . ?
N006 C00C 1.325(3) . ?
N006 C00Q 1.473(3) . ?
C007 C008 1.464(3) . ?
C007 C009 1.391(3) . ?
C007 C00F 1.394(3) . ?
C008 C00A 1.563(2) . ?
C009 C00B 1.502(2) . ?
C009 C00E 1.384(3) . ?
C00A C00B 1.528(2) . ?
C00A C00C 1.545(2) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00D C00I 1.530(3) . ?
C00D C00J 1.526(3) . ?
C00D C00O 1.531(3) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.386(3) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.367(3) . ?
C00G C00L 1.530(3) . ?
C00G C00M 1.536(3) . ?
C00G C00P 1.527(3) . ?
C00H C00K 1.386(3) . ?
C00I H00C 0.9600 . ?
C00I H00D 0.9600 . ?
C00I H00G 0.9600 . ?
C00J H00H 0.9700 . ?
C00J H00I 0.9700 . ?
C00J C00N 1.507(3) . ?
C00K H00K 0.9300 . ?
C00L H00J 0.9700 . ?
C00L H00L 0.9700 . ?
C00L C00N 1.504(4) . ?
C00M H00M 0.9600 . ?
C00M H00N 0.9600 . ?
C00M H00O 0.9600 . ?
C00N H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00O H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00P H00V 0.9600 . ?
C00P H00W 0.9600 . ?
C00Q C00R 1.504(4) . ?
C00Q C00S 1.521(5) . ?
C00Q C00T 1.487(5) . ?
C00R H00X 0.9600 . ?
C00R H00Y 0.9600 . ?
C00R H 0.9600 . ?
C00S H00Z 0.9600 . ?
C00S HA 0.9600 . ?
C00S HB 0.9600 . ?
C00T H00 0.9600 . ?
C00T HC 0.9600 . ?
C00T HD 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A O002 N004 116.10(11) . . ?
O002 N004 C00D 106.86(12) . . ?
O002 N004 C00G 106.38(12) . . ?
C00D N004 C00G 118.84(14) . . ?
C00C N006 H006 116.3 . . ?
C00C N006 C00Q 127.5(2) . . ?
C00Q N006 H006 116.3 . . ?
C009 C007 C008 109.75(15) . . ?
C009 C007 C00F 121.64(18) . . ?
C00F C007 C008 128.56(18) . . ?
O003 C008 C007 128.49(17) . . ?
O003 C008 C00A 124.56(18) . . ?
C007 C008 C00A 106.91(14) . . ?
C007 C009 C00B 111.68(15) . . ?
C00E C009 C007 120.06(16) . . ?
C00E C009 C00B 128.26(16) . . ?
O002 C00A C008 107.83(13) . . ?
O002 C00A C00B 118.90(13) . . ?
O002 C00A C00C 107.88(14) . . ?
C00B C00A C008 104.66(14) . . ?
C00B C00A C00C 111.03(14) . . ?
C00C C00A C008 105.71(13) . . ?
C009 C00B C00A 104.64(13) . . ?
C009 C00B H00A 110.8 . . ?
C009 C00B H00B 110.8 . . ?
C00A C00B H00A 110.8 . . ?
C00A C00B H00B 110.8 . . ?
H00A C00B H00B 108.9 . . ?
O005 C00C N006 125.77(19) . . ?
O005 C00C C00A 120.27(18) . . ?
N006 C00C C00A 113.87(16) . . ?
N004 C00D C00I 106.78(14) . . ?
N004 C00D C00J 106.41(15) . . ?
N004 C00D C00O 115.38(16) . . ?
C00I C00D C00O 108.43(18) . . ?
C00J C00D C00I 108.54(17) . . ?
C00J C00D C00O 111.06(17) . . ?
C009 C00E H00E 121.5 . . ?
C009 C00E C00H 117.1(2) . . ?
C00H C00E H00E 121.5 . . ?
C007 C00F H00F 120.8 . . ?
C00K C00F C007 118.49(19) . . ?
C00K C00F H00F 120.8 . . ?
N004 C00G C00L 106.99(15) . . ?
N004 C00G C00M 115.41(16) . . ?
N004 C00G C00P 106.89(15) . . ?
C00L C00G C00M 111.02(17) . . ?
C00P C00G C00L 107.99(18) . . ?
C00P C00G C00M 108.26(18) . . ?
C00E C00H Cl01 117.99(19) . . ?
C00E C00H C00K 123.3(2) . . ?
C00K C00H Cl01 118.73(16) . . ?
C00D C00I H00C 109.5 . . ?
C00D C00I H00D 109.5 . . ?
C00D C00I H00G 109.5 . . ?
H00C C00I H00D 109.5 . . ?
H00C C00I H00G 109.5 . . ?
H00D C00I H00G 109.5 . . ?
C00D C00J H00H 108.9 . . ?
C00D C00J H00I 108.9 . . ?
H00H C00J H00I 107.7 . . ?
C00N C00J C00D 113.47(17) . . ?
C00N C00J H00H 108.9 . . ?
C00N C00J H00I 108.9 . . ?
C00F C00K C00H 119.37(18) . . ?
C00F C00K H00K 120.3 . . ?
C00H C00K H00K 120.3 . . ?
C00G C00L H00J 108.8 . . ?
C00G C00L H00L 108.8 . . ?
H00J C00L H00L 107.6 . . ?
C00N C00L C00G 113.99(18) . . ?
C00N C00L H00J 108.8 . . ?
C00N C00L H00L 108.8 . . ?
C00G C00M H00M 109.5 . . ?
C00G C00M H00N 109.5 . . ?
C00G C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00J C00N H00P 109.8 . . ?
C00J C00N H00Q 109.8 . . ?
C00L C00N C00J 109.16(17) . . ?
C00L C00N H00P 109.8 . . ?
C00L C00N H00Q 109.8 . . ?
H00P C00N H00Q 108.3 . . ?
C00D C00O H00R 109.5 . . ?
C00D C00O H00S 109.5 . . ?
C00D C00O H00T 109.5 . . ?
H00R C00O H00S 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00G C00P H00U 109.5 . . ?
C00G C00P H00V 109.5 . . ?
C00G C00P H00W 109.5 . . ?
H00U C00P H00V 109.5 . . ?
H00U C00P H00W 109.5 . . ?
H00V C00P H00W 109.5 . . ?
N006 C00Q C00R 109.5(2) . . ?
N006 C00Q C00S 105.6(2) . . ?
N006 C00Q C00T 109.6(3) . . ?
C00R C00Q C00S 109.3(3) . . ?
C00T C00Q C00R 110.9(3) . . ?
C00T C00Q C00S 111.9(4) . . ?
C00Q C00R H00X 109.5 . . ?
C00Q C00R H00Y 109.5 . . ?
C00Q C00R H 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
H00X C00R H 109.5 . . ?
H00Y C00R H 109.5 . . ?
C00Q C00S H00Z 109.5 . . ?
C00Q C00S HA 109.5 . . ?
C00Q C00S HB 109.5 . . ?
H00Z C00S HA 109.5 . . ?
H00Z C00S HB 109.5 . . ?
HA C00S HB 109.5 . . ?
C00Q C00T H00 109.5 . . ?
C00Q C00T HC 109.5 . . ?
C00Q C00T HD 109.5 . . ?
H00 C00T HC 109.5 . . ?
H00 C00T HD 109.5 . . ?
HC C00T HD 109.5 . . ?


_olex2_date_sample_data_collection 2017-12-14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fxm-gj-1
_database_code_depnum_ccdc_archive 'CCDC 1831759'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H68 N4 Ni O6, 2(Cl O4)'
_chemical_formula_sum            'C43 H68 Cl2 N4 Ni O14'
_chemical_formula_weight         994.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.9026(2)
_cell_length_b                   12.9026(2)
_cell_length_c                   29.8458(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4968.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    293.2(2)
_cell_measurement_theta_max      60.2230
_cell_measurement_theta_min      4.5290
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.530
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.2(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 104.00   1.00   12.00    --   36.54  57.00 150.00   84
  2  ω     20.00 104.00   1.00   12.00    --   36.54  57.00-150.00   84
  3  ω     20.00 104.00   1.00   12.00    --   36.54  57.00-120.00   84
  4  ω     23.00  90.00   1.00   12.00    --   36.54-125.00-180.00   67
  5  ω     18.00 106.00   1.00   12.00    --   36.54  38.00-150.00   88
  6  ω     23.00  78.00   1.00   12.00    --   36.54  57.00 -60.00   55
  7  ω    -32.00  92.00   1.00   12.00    --   36.54   0.00  30.00  124
  8  ω     28.00  54.00   1.00   12.00    --   36.54-125.00-120.00   26
  9  ω    120.00 176.00   1.00   42.50    --  108.00  77.00 150.00   56
 10  ω     90.00 116.00   1.00   42.50    --  108.00  61.00-180.00   26
 11  ω     82.00 107.00   1.00   42.50    --  108.00  77.00 150.00   25
 12  ω     92.00 130.00   1.00   42.50    --  108.00  45.00-150.00   38
 13  ω     90.00 121.00   1.00   42.50    --  108.00  61.00-150.00   31
 14  ω    125.00 174.00   1.00   42.50    --  108.00  61.00-150.00   49
 15  ω    139.00 173.00   1.00   42.50    --  108.00  77.00-180.00   34
 16  ω     38.00  63.00   1.00   42.50    --  108.00 -30.00  30.00   25
 17  ω     87.00 113.00   1.00   42.50    --  108.00  30.00-150.00   26
 18  ω     43.00 105.00   1.00   42.50    --  108.00 -94.00  90.00   62
 19  ω     87.00 113.00   1.00   42.50    --  108.00  30.00-120.00   26
 20  ω     94.00 121.00   1.00   42.50    --  108.00  45.00-180.00   27
 21  ω     59.00  87.00   1.00   42.50    --  108.00 -30.00-150.00   28
 22  ω     51.00  82.00   1.00   42.50    --  108.00 -94.00-180.00   31
 23  ω     43.00  98.00   1.00   42.50    --  108.00 -45.00  60.00   55
 24  ω     90.00 116.00   1.00   42.50    --  108.00  61.00 150.00   26
 25  ω     81.00 107.00   1.00   42.50    --  108.00  77.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0486751000
_diffrn_orient_matrix_UB_12      0.0889068000
_diffrn_orient_matrix_UB_13      0.0272302000
_diffrn_orient_matrix_UB_21      0.0956069000
_diffrn_orient_matrix_UB_22      -0.0680704000
_diffrn_orient_matrix_UB_23      0.0096404000
_diffrn_orient_matrix_UB_31      0.0525209000
_diffrn_orient_matrix_UB_32      0.0413050000
_diffrn_orient_matrix_UB_33      -0.0427777000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3240
_reflns_number_total             4449
_reflns_odcompleteness_completeness 99.85
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1067 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1610P)²+1.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: H00V(0.5) H00W(0.5)
5.a Ternary CH refined with riding coordinates:
 C008(H008)
5.b Secondary CH2 refined with riding coordinates:
 C00C(H00B,H00C), C00E(H00D,H00E), C00F(H00F,H00G), C00I(H00H,H00I), C00J(H00J,
 H00K), C00K(H00L,H00M), C00L(H00N,H00O), C00M(H00P,H00Q), C00N(H00R,H00S),
 C1AA(H1AA,H1AB), C007(H00T,H00U), C009(H00V,H00W)
5.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C3(H3), C4(H4), C5(H5)
5.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
5.e Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.49887(6) 0.50113(6) 0.2500 0.0816(5) Uani 1 2 d S T P . .
O003 O 0.6528(3) 0.5082(3) 0.24628(13) 0.0870(10) Uani 1 1 d . . . . .
O004 O 0.5068(3) 0.5146(4) 0.31807(15) 0.0983(12) Uani 1 1 d . . . . .
O006 O 0.4926(4) 0.6634(3) 0.24270(19) 0.1145(16) Uani 1 1 d . . . . .
N00A N 0.5771(6) 0.4944(8) 0.3847(2) 0.144(3) Uani 1 1 d . . . . .
H00A H 0.6338 0.4900 0.3997 0.173 Uiso 1 1 calc R . . . .
N005 N 0.7138(4) 0.4708(5) 0.28093(19) 0.0962(15) Uani 1 1 d . . . . .
C0AA C 0.4120(17) 0.2034(18) 0.3746(7) 0.248(9) Uani 1 1 d . . . . .
H0AA H 0.4549 0.1541 0.3592 0.373 Uiso 1 1 calc GR . . . .
H0AB H 0.3482 0.2122 0.3585 0.373 Uiso 1 1 calc GR . . . .
H0AC H 0.3974 0.1787 0.4043 0.373 Uiso 1 1 calc GR . . . .
C00B C 0.5844(6) 0.5114(7) 0.3415(2) 0.105(2) Uani 1 1 d . . . . .
C00C C 0.8253(6) 0.4907(8) 0.2680(4) 0.128(3) Uani 1 1 d . . . . .
H00B H 0.8407 0.4547 0.2402 0.154 Uiso 1 1 calc R . . . .
H00C H 0.8707 0.4636 0.2911 0.154 Uiso 1 1 calc R . . . .
C00E C 0.7097(7) 0.6450(8) 0.3174(3) 0.127(3) Uani 1 1 d . . . . .
H00D H 0.6977 0.6812 0.3454 0.152 Uiso 1 1 calc R . . . .
H00E H 0.6610 0.6714 0.2954 0.152 Uiso 1 1 calc R . . . .
C00F C 0.8455(7) 0.6073(8) 0.2619(4) 0.141(3) Uani 1 1 d . . . . .
H00F H 0.9178 0.6178 0.2542 0.170 Uiso 1 1 calc R . . . .
H00G H 0.8038 0.6329 0.2372 0.170 Uiso 1 1 calc R . . . .
C00I C 0.4642(14) 0.2994(13) 0.3772(5) 0.187(6) Uani 1 1 d . . . . .
H00H H 0.4712 0.3241 0.3467 0.224 Uiso 1 1 calc R . . . .
H00I H 0.5337 0.2841 0.3877 0.224 Uiso 1 1 calc R . . . .
C00J C 0.8219(8) 0.6656(10) 0.3012(5) 0.155(4) Uani 1 1 d . . . . .
H00J H 0.8303 0.7389 0.2949 0.186 Uiso 1 1 calc R . . . .
H00K H 0.8702 0.6472 0.3248 0.186 Uiso 1 1 calc R . . . .
C00K C 0.5408(10) 0.7202(8) 0.2073(4) 0.156(4) Uani 1 1 d . . . . .
H00L H 0.6149 0.7240 0.2126 0.187 Uiso 1 1 calc R . . . .
H00M H 0.5298 0.6843 0.1791 0.187 Uiso 1 1 calc R . . . .
C00L C 0.4179(10) 0.8232(9) 0.2408(5) 0.173(5) Uani 1 1 d . . . . .
H00N H 0.4216 0.8892 0.2563 0.207 Uiso 1 1 calc R . . . .
H00O H 0.3493 0.8150 0.2280 0.207 Uiso 1 1 calc R . . . .
C00M C 0.4424(9) 0.7397(7) 0.2701(4) 0.139(3) Uani 1 1 d . . . . .
H00P H 0.3799 0.7115 0.2835 0.167 Uiso 1 1 calc R . . . .
H00Q H 0.4882 0.7627 0.2939 0.167 Uiso 1 1 calc R . . . .
C00N C 0.5022(14) 0.8148(12) 0.2046(6) 0.211(7) Uani 1 1 d . . . . .
H00R H 0.4726 0.8267 0.1752 0.253 Uiso 1 1 calc R . . . .
H00S H 0.5560 0.8659 0.2098 0.253 Uiso 1 1 calc R . . . .
C1AA C 0.516(3) 0.661(3) 0.4421(8) 0.33(2) Uani 1 1 d . . . . .
H1AA H 0.5051 0.6871 0.4722 0.396 Uiso 1 1 calc R . . . .
H1AB H 0.5880 0.6432 0.4383 0.396 Uiso 1 1 calc R . . . .
C1 C 0.4834(6) 0.4829(9) 0.4083(3) 0.168(5) Uani 1 1 d . . . . .
C2 C 0.4259(9) 0.3921(8) 0.4051(3) 0.185(6) Uani 1 1 d G . . . .
C3 C 0.3308(10) 0.3843(10) 0.4267(5) 0.259(10) Uani 1 1 d G . . . .
H3 H 0.2923 0.3236 0.4245 0.310 Uiso 1 1 calc R . . . .
C4 C 0.2932(10) 0.4673(12) 0.4516(6) 0.46(3) Uani 1 1 d G U . . .
H4 H 0.2296 0.4621 0.4660 0.549 Uiso 1 1 calc R . . . .
C5 C 0.3508(13) 0.5580(10) 0.4549(6) 0.42(3) Uani 1 1 d G . . . .
H5 H 0.3257 0.6135 0.4715 0.506 Uiso 1 1 calc R . . . .
C6 C 0.4459(11) 0.5658(9) 0.4332(4) 0.242(10) Uani 1 1 d G . . . .
C007 C 0.6983(5) 0.3597(6) 0.2901(2) 0.0995(19) Uani 1 1 d . . . . .
H00T H 0.6289 0.3501 0.3018 0.119 Uiso 1 1 calc R . . . .
H00U H 0.7466 0.3389 0.3134 0.119 Uiso 1 1 calc R . . . .
C008 C 0.6919(6) 0.5317(7) 0.3240(2) 0.110(2) Uani 1 1 d . . . . .
H008 H 0.7411 0.5078 0.3467 0.132 Uiso 1 1 calc R . . . .
C009 C 0.7125(4) 0.2875(4) 0.2500 0.105(3) Uani 1 2 d S T P . .
H00V H 0.7832 0.2950 0.2394 0.126 Uiso 0.5 1 calc R . . . .
H00W H 0.7050 0.2168 0.2606 0.126 Uiso 0.5 1 calc R . . . .
C10 C 0.484(3) 0.735(2) 0.4100(9) 0.302(16) Uani 1 1 d . U . . .
H10A H 0.5042 0.8029 0.4199 0.453 Uiso 1 1 calc GR . . . .
H10B H 0.4106 0.7321 0.4063 0.453 Uiso 1 1 calc GR . . . .
H10C H 0.5174 0.7201 0.3818 0.453 Uiso 1 1 calc GR . . . .
Cl02 Cl 0.8482(3) 0.4791(2) 0.43250(10) 0.1474(10) Uani 1 1 d . . . . .
O0AA O 0.795(2) 0.4093(12) 0.4182(10) 0.389(18) Uani 1 1 d . . . . .
O1 O 0.8083(13) 0.5755(9) 0.4245(4) 0.259(7) Uani 1 1 d . . . . .
O2 O 0.8952(16) 0.462(2) 0.3980(7) 0.303(10) Uani 1 1 d . . . . .
O4 O 0.9152(19) 0.4759(11) 0.4628(7) 0.387(16) 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
Ni01 O003 1.991(4) . ?
Ni01 O003 1.991(4) 8_665 ?
Ni01 O004 2.042(5) . ?
Ni01 O004 2.042(5) 8_665 ?
Ni01 O006 2.107(4) 8_665 ?
Ni01 O006 2.107(4) . ?
O003 N005 1.386(7) . ?
O004 C00B 1.222(8) . ?
O006 C00K 1.429(12) . ?
O006 C00M 1.434(10) . ?
N00A C00B 1.312(10) . ?
N00A C1 1.407(10) . ?
N005 C00C 1.511(9) . ?
N005 C007 1.473(10) . ?
N005 C008 1.532(9) . ?
C0AA C00I 1.41(2) . ?
C00B C008 1.505(11) . ?
C00C C00F 1.539(13) . ?
C00E C00J 1.550(14) . ?
C00E C008 1.492(13) . ?
C00F C00J 1.425(15) . ?
C00I C2 1.539(17) . ?
C00K C00N 1.322(16) . ?
C00L C00M 1.423(16) . ?
C00L C00N 1.536(19) . ?
C1AA C6 1.54(4) . ?
C1AA C10 1.41(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C007 C009 1.528(8) . ?
C009 C007 1.528(9) 8_665 ?
Cl02 O0AA 1.210(12) . ?
Cl02 O1 1.366(11) . ?
Cl02 O2 1.214(19) . ?
Cl02 O4 1.251(11) . ?
O0AA O2 1.58(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
O003 Ni01 O003 95.4(2) . 8_665 ?
O003 Ni01 O004 91.81(18) 8_665 . ?
O003 Ni01 O004 90.11(16) . . ?
O003 Ni01 O004 90.11(16) 8_665 8_665 ?
O003 Ni01 O004 91.81(18) . 8_665 ?
O003 Ni01 O006 89.27(17) . . ?
O003 Ni01 O006 174.4(2) 8_665 . ?
O003 Ni01 O006 89.26(17) 8_665 8_665 ?
O003 Ni01 O006 174.4(2) . 8_665 ?
O004 Ni01 O004 177.1(2) 8_665 . ?
O004 Ni01 O006 86.8(2) . 8_665 ?
O004 Ni01 O006 86.8(2) 8_665 . ?
O004 Ni01 O006 91.2(2) 8_665 8_665 ?
O004 Ni01 O006 91.2(2) . . ?
O006 Ni01 O006 86.2(3) . 8_665 ?
N005 O003 Ni01 120.6(3) . . ?
C00B O004 Ni01 127.4(4) . . ?
C00K O006 Ni01 124.7(5) . . ?
C00K O006 C00M 105.6(7) . . ?
C00M O006 Ni01 129.8(6) . . ?
C00B N00A C1 124.9(8) . . ?
O003 N005 C00C 106.9(6) . . ?
O003 N005 C007 113.6(5) . . ?
O003 N005 C008 110.0(5) . . ?
C00C N005 C008 107.6(6) . . ?
C007 N005 C00C 109.9(6) . . ?
C007 N005 C008 108.6(6) . . ?
O004 C00B N00A 120.6(7) . . ?
O004 C00B C008 123.4(6) . . ?
N00A C00B C008 115.9(7) . . ?
N005 C00C C00F 110.9(7) . . ?
C008 C00E C00J 110.7(8) . . ?
C00J C00F C00C 112.5(10) . . ?
C0AA C00I C2 124.0(15) . . ?
C00F C00J C00E 111.4(8) . . ?
C00N C00K O006 110.6(10) . . ?
C00M C00L C00N 102.8(9) . . ?
C00L C00M O006 105.6(9) . . ?
C00K C00N C00L 106.9(12) . . ?
C10 C1AA C6 105(3) . . ?
C2 C1 N00A 120.8(8) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 N00A 119.1(8) . . ?
C1 C2 C00I 121.4(10) . . ?
C3 C2 C00I 118.5(10) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C1 C6 C1AA 120.0(14) . . ?
C5 C6 C1AA 119.5(13) . . ?
C5 C6 C1 120.0 . . ?
N005 C007 C009 115.6(5) . . ?
C00B C008 N005 111.8(6) . . ?
C00E C008 N005 111.3(7) . . ?
C00E C008 C00B 111.0(7) . . ?
C007 C009 C007 117.9(7) 8_665 . ?
O0AA Cl02 O1 113.8(11) . . ?
O0AA Cl02 O2 81.3(17) . . ?
O0AA Cl02 O4 128.4(12) . . ?
O2 Cl02 O1 101.8(11) . . ?
O2 Cl02 O4 105.0(17) . . ?
O4 Cl02 O1 114.6(9) . . ?
Cl02 O0AA O2 49.5(10) . . ?
Cl02 O2 O0AA 49.2(11) . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.699
