# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sean157_mc_abs
_database_code_depnum_ccdc_archive 'CCDC 1518491'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H84 P2 S4 Zr2'
_chemical_formula_sum            'C52 H84 P2 S4 Zr2'
_chemical_formula_weight         1081.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H42ZrPS2
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7202(5)
_cell_length_b                   13.6790(2)
_cell_length_c                   16.2972(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.8930(16)
_cell_angle_gamma                90
_cell_volume                     5481.75(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.3020
_cell_measurement_theta_min      3.5510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_recrystallization_method 'crystalized out of n-hexane'
_exptl_crystal_size_max          0.2127
_exptl_crystal_size_mid          0.1206
_exptl_crystal_size_min          0.0323
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14672
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_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 -104.00   -9.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  136.0000    6.0000 190

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   26.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256   38.0000 -150.0000 152

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00  135.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  120.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   91.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  150.0000 118

#__ type_ start__ end____ width___ exp.time_
  5 omega   81.00  177.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000 -180.0000 192

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  173.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   90.0000 182

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  121.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   90.0000 176

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  114.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -       44.3256   57.0000   60.0000 188

#__ type_ start__ end____ width___ exp.time_
  9 omega   14.00  116.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -       44.3256   77.0000  -90.0000 204

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00  125.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000  -30.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0565958000
_diffrn_orient_matrix_UB_12      -0.0209094000
_diffrn_orient_matrix_UB_13      -0.0276399000
_diffrn_orient_matrix_UB_21      -0.0268361000
_diffrn_orient_matrix_UB_22      -0.0434268000
_diffrn_orient_matrix_UB_23      -0.0814288000
_diffrn_orient_matrix_UB_31      0.0002428000
_diffrn_orient_matrix_UB_32      0.1017996000
_diffrn_orient_matrix_UB_33      -0.0404307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Microfocus X-ray source'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4320
_reflns_number_total             4884
_reflns_odcompleteness_completeness 99.69
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+2.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C10(H10), C3(H3), C4(H4), C11(H11)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C71(H71A,H71B,H71C), C62(H62A,H62B,
 H62C), C133(H13A,H13B,H13C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C),
 C142(H14A,H14B,H14C), C143(H14D,H14E,H14F), C132(H13D,H13E,H13F), C131(H13G,
 H13H,H13I), C141(H14G,H14H,H14I)
;
_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
Zr1 Zr 0.63623(2) 0.26139(2) 0.61533(2) 0.01556(10) Uani 1 1 d . . . . .
S2 S 0.73673(3) 0.27196(5) 0.65505(4) 0.01985(15) Uani 1 1 d . . . . .
S1 S 0.66125(3) 0.15431(5) 0.50109(4) 0.02045(15) Uani 1 1 d . . . . .
P1 P 0.74200(3) 0.19096(5) 0.54569(4) 0.02173(16) Uani 1 1 d . . . . .
C8 C 0.64316(11) 0.1343(2) 0.73443(16) 0.0198(5) Uani 1 1 d . . . . .
H8 H 0.6782 0.1098 0.7532 0.024 Uiso 1 1 calc R . . . .
C7 C 0.68058(11) 0.5286(2) 0.62492(17) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.58407(10) 0.36119(19) 0.49702(16) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.63508(11) 0.40735(18) 0.51249(16) 0.0175(5) Uani 1 1 d . . . . .
H1 H 0.6622 0.4092 0.4753 0.021 Uiso 1 1 calc R . . . .
C6 C 0.55660(11) 0.3263(2) 0.41361(17) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.63974(11) 0.45087(19) 0.59239(16) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.60734(11) 0.0916(2) 0.67239(17) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.61926(12) 0.2201(2) 0.76519(17) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.56844(12) 0.2316(2) 0.71713(18) 0.0242(6) Uani 1 1 d . . . . .
H10 H 0.5431 0.2826 0.7231 0.029 Uiso 1 1 calc R . . . .
C3 C 0.55796(11) 0.3701(2) 0.56935(17) 0.0211(5) Uani 1 1 d . . . . .
H3 H 0.5232 0.3442 0.5774 0.025 Uiso 1 1 calc R . . . .
C13 C 0.63746(14) 0.2686(2) 0.84734(18) 0.0280(7) Uani 1 1 d . . . . .
C4 C 0.59214(11) 0.42435(19) 0.62843(17) 0.0198(5) Uani 1 1 d . . . . .
H4 H 0.5843 0.4401 0.6828 0.024 Uiso 1 1 calc R . . . .
C72 C 0.73046(12) 0.5294(2) 0.57615(19) 0.0305(7) Uani 1 1 d . . . . .
H72A H 0.7493 0.4665 0.5830 0.046 Uiso 1 1 calc GR . . . .
H72B H 0.7552 0.5820 0.5967 0.046 Uiso 1 1 calc GR . . . .
H72C H 0.7188 0.5402 0.5176 0.046 Uiso 1 1 calc GR . . . .
C73 C 0.65059(13) 0.6273(2) 0.61263(19) 0.0305(7) Uani 1 1 d . . . . .
H73A H 0.6375 0.6356 0.5542 0.046 Uiso 1 1 calc GR . . . .
H73B H 0.6756 0.6807 0.6302 0.046 Uiso 1 1 calc GR . . . .
H73C H 0.6196 0.6283 0.6456 0.046 Uiso 1 1 calc GR . . . .
C71 C 0.69913(12) 0.5179(2) 0.71698(17) 0.0269(6) Uani 1 1 d . . . . .
H71A H 0.6672 0.5130 0.7478 0.040 Uiso 1 1 calc GR . . . .
H71B H 0.7207 0.5751 0.7361 0.040 Uiso 1 1 calc GR . . . .
H71C H 0.7213 0.4588 0.7260 0.040 Uiso 1 1 calc GR . . . .
C62 C 0.52701(13) 0.2288(2) 0.4205(2) 0.0308(7) Uani 1 1 d . . . . .
H62A H 0.5535 0.1775 0.4371 0.046 Uiso 1 1 calc GR . . . .
H62B H 0.5075 0.2121 0.3669 0.046 Uiso 1 1 calc GR . . . .
H62C H 0.5011 0.2345 0.4618 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.61001(12) -0.0140(2) 0.64320(18) 0.0256(6) Uani 1 1 d . . . . .
C133 C 0.69850(14) 0.2904(2) 0.85775(18) 0.0309(7) Uani 1 1 d . . . . .
H13A H 0.7186 0.2322 0.8434 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.7097 0.3086 0.9152 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.7063 0.3446 0.8214 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.56173(11) 0.1551(2) 0.65905(18) 0.0246(6) Uani 1 1 d . . . . .
H11 H 0.5319 0.1472 0.6180 0.030 Uiso 1 1 calc R . . . .
C63 C 0.59674(12) 0.3189(2) 0.34883(17) 0.0284(6) Uani 1 1 d . . . . .
H63A H 0.6116 0.3838 0.3391 0.043 Uiso 1 1 calc GR . . . .
H63B H 0.5780 0.2936 0.2973 0.043 Uiso 1 1 calc GR . . . .
H63C H 0.6264 0.2745 0.3685 0.043 Uiso 1 1 calc GR . . . .
C61 C 0.51398(12) 0.4053(2) 0.3859(2) 0.0316(7) Uani 1 1 d . . . . .
H61A H 0.4862 0.4074 0.4247 0.047 Uiso 1 1 calc GR . . . .
H61B H 0.4968 0.3895 0.3306 0.047 Uiso 1 1 calc GR . . . .
H61C H 0.5319 0.4691 0.3847 0.047 Uiso 1 1 calc GR . . . .
C142 C 0.66823(13) -0.0486(2) 0.6354(2) 0.0324(7) Uani 1 1 d . . . . .
H14A H 0.6837 -0.0104 0.5926 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.6678 -0.1179 0.6203 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.6904 -0.0395 0.6882 0.049 Uiso 1 1 calc GR . . . .
C143 C 0.57398(13) -0.0310(2) 0.56214(19) 0.0307(7) Uani 1 1 d . . . . .
H14D H 0.5364 -0.0132 0.5694 0.046 Uiso 1 1 calc GR . . . .
H14E H 0.5755 -0.1001 0.5467 0.046 Uiso 1 1 calc GR . . . .
H14F H 0.5870 0.0094 0.5186 0.046 Uiso 1 1 calc GR . . . .
C132 C 0.62411(16) 0.1945(2) 0.91322(19) 0.0377(8) Uani 1 1 d . . . . .
H13D H 0.5856 0.1763 0.9039 0.057 Uiso 1 1 calc GR . . . .
H13E H 0.6315 0.2240 0.9681 0.057 Uiso 1 1 calc GR . . . .
H13F H 0.6467 0.1361 0.9098 0.057 Uiso 1 1 calc GR . . . .
C131 C 0.60533(15) 0.3630(2) 0.85852(19) 0.0364(7) Uani 1 1 d . . . . .
H13G H 0.6120 0.4096 0.8150 0.055 Uiso 1 1 calc GR . . . .
H13H H 0.6171 0.3917 0.9125 0.055 Uiso 1 1 calc GR . . . .
H13I H 0.5664 0.3480 0.8552 0.055 Uiso 1 1 calc GR . . . .
C141 C 0.58692(15) -0.0752(2) 0.7111(2) 0.0379(8) Uani 1 1 d . . . . .
H14G H 0.6098 -0.0664 0.7633 0.057 Uiso 1 1 calc GR . . . .
H14H H 0.5865 -0.1444 0.6955 0.057 Uiso 1 1 calc GR . . . .
H14I H 0.5498 -0.0536 0.7176 0.057 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
Zr1 S2 2.5063(7) . ?
Zr1 S1 2.4961(7) . ?
Zr1 C8 2.598(3) . ?
Zr1 C2 2.595(2) . ?
Zr1 C1 2.605(2) . ?
Zr1 C5 2.621(3) . ?
Zr1 C12 2.627(3) . ?
Zr1 C9 2.583(3) . ?
Zr1 C10 2.510(3) . ?
Zr1 C3 2.494(3) . ?
Zr1 C4 2.500(3) . ?
Zr1 C11 2.507(3) . ?
S2 P1 2.1139(10) . ?
S1 P1 2.1133(9) . ?
P1 P1 2.2593(14) 7_656 ?
C8 H8 0.9500 . ?
C8 C12 1.401(4) . ?
C8 C9 1.428(4) . ?
C7 C5 1.524(4) . ?
C7 C72 1.534(4) . ?
C7 C73 1.543(4) . ?
C7 C71 1.530(4) . ?
C2 C1 1.409(4) . ?
C2 C6 1.532(4) . ?
C2 C3 1.406(4) . ?
C1 H1 0.9500 . ?
C1 C5 1.426(4) . ?
C6 C62 1.530(4) . ?
C6 C63 1.524(4) . ?
C6 C61 1.544(4) . ?
C5 C4 1.415(4) . ?
C12 C14 1.525(4) . ?
C12 C11 1.422(4) . ?
C9 C10 1.420(4) . ?
C9 C13 1.520(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(4) . ?
C13 C133 1.530(5) . ?
C13 C132 1.536(4) . ?
C13 C131 1.537(4) . ?
C4 H4 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C14 C142 1.533(4) . ?
C14 C143 1.533(4) . ?
C14 C141 1.543(4) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C11 H11 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Zr1 C8 81.84(6) . . ?
S2 Zr1 C2 124.42(6) . . ?
S2 Zr1 C1 93.84(6) . . ?
S2 Zr1 C5 86.18(6) . . ?
S2 Zr1 C12 104.94(6) . . ?
S2 Zr1 C9 91.22(7) . . ?
S2 Zr1 C10 123.38(7) . . ?
S2 Zr1 C11 134.25(7) . . ?
S1 Zr1 S2 84.93(2) . . ?
S1 Zr1 C8 99.33(6) . . ?
S1 Zr1 C2 84.08(6) . . ?
S1 Zr1 C1 87.54(6) . . ?
S1 Zr1 C5 117.35(6) . . ?
S1 Zr1 C12 80.94(6) . . ?
S1 Zr1 C9 130.82(7) . . ?
S1 Zr1 C10 129.15(7) . . ?
S1 Zr1 C4 136.93(7) . . ?
S1 Zr1 C11 96.72(7) . . ?
C8 Zr1 C1 171.48(8) . . ?
C8 Zr1 C5 140.13(8) . . ?
C8 Zr1 C12 31.10(8) . . ?
C2 Zr1 C8 153.73(8) . . ?
C2 Zr1 C1 31.45(8) . . ?
C2 Zr1 C5 52.77(8) . . ?
C2 Zr1 C12 126.55(8) . . ?
C1 Zr1 C5 31.66(8) . . ?
C1 Zr1 C12 156.87(8) . . ?
C5 Zr1 C12 159.80(9) . . ?
C9 Zr1 C8 31.99(9) . . ?
C9 Zr1 C2 134.52(9) . . ?
C9 Zr1 C1 141.63(9) . . ?
C9 Zr1 C5 111.23(9) . . ?
C9 Zr1 C12 52.81(9) . . ?
C10 Zr1 C8 52.76(9) . . ?
C10 Zr1 C2 105.19(9) . . ?
C10 Zr1 C1 125.85(9) . . ?
C10 Zr1 C5 106.79(9) . . ?
C10 Zr1 C12 53.01(9) . . ?
C10 Zr1 C9 32.33(9) . . ?
C3 Zr1 S2 139.56(7) . . ?
C3 Zr1 S1 111.71(6) . . ?
C3 Zr1 C8 127.81(9) . . ?
C3 Zr1 C2 32.00(9) . . ?
C3 Zr1 C1 52.61(9) . . ?
C3 Zr1 C5 53.38(8) . . ?
C3 Zr1 C12 113.74(9) . . ?
C3 Zr1 C9 102.61(9) . . ?
C3 Zr1 C10 75.24(9) . . ?
C3 Zr1 C4 33.10(9) . . ?
C3 Zr1 C11 82.03(9) . . ?
C4 Zr1 S2 110.84(6) . . ?
C4 Zr1 C8 121.91(9) . . ?
C4 Zr1 C2 53.60(8) . . ?
C4 Zr1 C1 52.81(9) . . ?
C4 Zr1 C5 31.97(9) . . ?
C4 Zr1 C12 128.39(9) . . ?
C4 Zr1 C9 89.99(9) . . ?
C4 Zr1 C10 76.21(9) . . ?
C4 Zr1 C11 98.83(9) . . ?
C11 Zr1 C8 52.66(9) . . ?
C11 Zr1 C2 101.12(9) . . ?
C11 Zr1 C1 131.89(9) . . ?
C11 Zr1 C5 130.56(9) . . ?
C11 Zr1 C12 32.04(9) . . ?
C11 Zr1 C9 53.76(9) . . ?
C11 Zr1 C10 32.65(10) . . ?
P1 S2 Zr1 84.10(3) . . ?
P1 S1 Zr1 84.37(3) . . ?
S2 P1 Zr1 53.33(2) . . ?
S2 P1 P1 102.19(5) . 7_656 ?
S1 P1 Zr1 53.05(2) . . ?
S1 P1 S2 106.06(4) . . ?
S1 P1 P1 99.56(5) . 7_656 ?
P1 P1 Zr1 103.30(4) 7_656 . ?
Zr1 C8 H8 117.7 . . ?
C12 C8 Zr1 75.60(15) . . ?
C12 C8 H8 125.0 . . ?
C12 C8 C9 110.0(2) . . ?
C9 C8 Zr1 73.41(15) . . ?
C9 C8 H8 125.0 . . ?
C5 C7 C72 111.3(2) . . ?
C5 C7 C73 105.8(2) . . ?
C5 C7 C71 113.3(2) . . ?
C72 C7 C73 109.2(2) . . ?
C71 C7 C72 109.4(2) . . ?
C71 C7 C73 107.6(2) . . ?
C1 C2 Zr1 74.67(14) . . ?
C1 C2 C6 127.2(2) . . ?
C6 C2 Zr1 129.53(17) . . ?
C3 C2 Zr1 70.05(14) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 C6 124.8(2) . . ?
Zr1 C1 H1 118.0 . . ?
C2 C1 Zr1 73.87(14) . . ?
C2 C1 H1 125.1 . . ?
C2 C1 C5 109.7(2) . . ?
C5 C1 Zr1 74.81(15) . . ?
C5 C1 H1 125.1 . . ?
C2 C6 C61 105.6(2) . . ?
C62 C6 C2 112.2(2) . . ?
C62 C6 C61 108.3(2) . . ?
C63 C6 C2 112.0(2) . . ?
C63 C6 C62 110.0(3) . . ?
C63 C6 C61 108.5(2) . . ?
C7 C5 Zr1 132.15(17) . . ?
C1 C5 Zr1 73.54(15) . . ?
C1 C5 C7 126.7(2) . . ?
C4 C5 Zr1 69.28(15) . . ?
C4 C5 C7 125.7(2) . . ?
C4 C5 C1 106.2(2) . . ?
C8 C12 Zr1 73.30(15) . . ?
C8 C12 C14 125.1(2) . . ?
C8 C12 C11 106.8(2) . . ?
C14 C12 Zr1 134.83(19) . . ?
C11 C12 Zr1 69.31(15) . . ?
C11 C12 C14 126.1(2) . . ?
C8 C9 Zr1 74.60(15) . . ?
C8 C9 C13 124.9(3) . . ?
C10 C9 Zr1 71.00(15) . . ?
C10 C9 C8 105.8(2) . . ?
C10 C9 C13 127.0(3) . . ?
C13 C9 Zr1 132.45(19) . . ?
Zr1 C10 H10 116.2 . . ?
C9 C10 Zr1 76.67(16) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Zr1 73.57(16) . . ?
C11 C10 C9 108.9(3) . . ?
C11 C10 H10 125.5 . . ?
Zr1 C3 H3 114.8 . . ?
C2 C3 Zr1 77.95(15) . . ?
C2 C3 H3 125.6 . . ?
C2 C3 C4 108.7(2) . . ?
C4 C3 Zr1 73.68(14) . . ?
C4 C3 H3 125.6 . . ?
C9 C13 C133 112.5(3) . . ?
C9 C13 C132 105.2(2) . . ?
C9 C13 C131 111.2(3) . . ?
C133 C13 C132 109.3(3) . . ?
C133 C13 C131 109.8(3) . . ?
C132 C13 C131 108.7(3) . . ?
Zr1 C4 H4 114.4 . . ?
C5 C4 Zr1 78.74(15) . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 Zr1 73.22(15) . . ?
C3 C4 H4 125.8 . . ?
C7 C72 H72A 109.5 . . ?
C7 C72 H72B 109.5 . . ?
C7 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C7 C73 H73A 109.5 . . ?
C7 C73 H73B 109.5 . . ?
C7 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C6 C62 H62A 109.5 . . ?
C6 C62 H62B 109.5 . . ?
C6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C12 C14 C142 112.9(2) . . ?
C12 C14 C143 111.9(2) . . ?
C12 C14 C141 105.0(2) . . ?
C142 C14 C143 110.4(3) . . ?
C142 C14 C141 108.2(3) . . ?
C143 C14 C141 108.1(2) . . ?
C13 C133 H13A 109.5 . . ?
C13 C133 H13B 109.5 . . ?
C13 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
Zr1 C11 H11 114.0 . . ?
C12 C11 Zr1 78.66(16) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 Zr1 73.78(16) . . ?
C10 C11 C12 108.3(2) . . ?
C10 C11 H11 125.9 . . ?
C6 C63 H63A 109.5 . . ?
C6 C63 H63B 109.5 . . ?
C6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C14 C142 H14A 109.5 . . ?
C14 C142 H14B 109.5 . . ?
C14 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C14 C143 H14D 109.5 . . ?
C14 C143 H14E 109.5 . . ?
C14 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C13 C132 H13D 109.5 . . ?
C13 C132 H13E 109.5 . . ?
C13 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C13 C131 H13G 109.5 . . ?
C13 C131 H13H 109.5 . . ?
C13 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C14 C141 H14G 109.5 . . ?
C14 C141 H14H 109.5 . . ?
C14 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 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
Zr1 C8 C12 C14 133.5(3) . . . . ?
Zr1 C8 C12 C11 -61.58(18) . . . . ?
Zr1 C8 C9 C10 64.60(18) . . . . ?
Zr1 C8 C9 C13 -131.4(3) . . . . ?
Zr1 C2 C1 C5 -66.83(18) . . . . ?
Zr1 C2 C6 C62 39.8(3) . . . . ?
Zr1 C2 C6 C63 -84.6(3) . . . . ?
Zr1 C2 C6 C61 157.6(2) . . . . ?
Zr1 C2 C3 C4 67.94(18) . . . . ?
Zr1 C1 C5 C7 130.7(3) . . . . ?
Zr1 C1 C5 C4 -61.96(17) . . . . ?
Zr1 C5 C4 C3 -67.92(18) . . . . ?
Zr1 C12 C14 C142 60.3(3) . . . . ?
Zr1 C12 C14 C143 -65.0(3) . . . . ?
Zr1 C12 C14 C141 178.0(2) . . . . ?
Zr1 C12 C11 C10 -68.51(19) . . . . ?
Zr1 C9 C10 C11 67.1(2) . . . . ?
Zr1 C9 C13 C133 -48.7(4) . . . . ?
Zr1 C9 C13 C132 -167.7(2) . . . . ?
Zr1 C9 C13 C131 74.9(4) . . . . ?
Zr1 C10 C11 C12 71.83(19) . . . . ?
Zr1 C3 C4 C5 71.67(18) . . . . ?
C8 C12 C14 C142 -41.4(4) . . . . ?
C8 C12 C14 C143 -166.7(3) . . . . ?
C8 C12 C14 C141 76.3(3) . . . . ?
C8 C12 C11 Zr1 64.23(19) . . . . ?
C8 C12 C11 C10 -4.3(3) . . . . ?
C8 C9 C10 Zr1 -67.08(18) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C13 C133 52.8(4) . . . . ?
C8 C9 C13 C132 -66.1(4) . . . . ?
C8 C9 C13 C131 176.4(3) . . . . ?
C7 C5 C4 Zr1 -127.7(2) . . . . ?
C7 C5 C4 C3 164.4(2) . . . . ?
C2 C1 C5 Zr1 66.23(18) . . . . ?
C2 C1 C5 C7 -163.0(2) . . . . ?
C2 C1 C5 C4 4.3(3) . . . . ?
C2 C3 C4 Zr1 -70.81(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C1 C2 C6 C62 141.1(3) . . . . ?
C1 C2 C6 C63 16.8(4) . . . . ?
C1 C2 C6 C61 -101.1(3) . . . . ?
C1 C2 C3 Zr1 -66.17(18) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C5 C4 Zr1 64.81(18) . . . . ?
C1 C5 C4 C3 -3.1(3) . . . . ?
C6 C2 C1 Zr1 -128.4(3) . . . . ?
C6 C2 C1 C5 164.8(2) . . . . ?
C6 C2 C3 Zr1 124.9(2) . . . . ?
C6 C2 C3 C4 -167.1(2) . . . . ?
C12 C8 C9 Zr1 -67.39(19) . . . . ?
C12 C8 C9 C10 -2.8(3) . . . . ?
C12 C8 C9 C13 161.2(3) . . . . ?
C9 C8 C12 Zr1 65.98(19) . . . . ?
C9 C8 C12 C14 -160.5(3) . . . . ?
C9 C8 C12 C11 4.4(3) . . . . ?
C9 C10 C11 Zr1 -69.2(2) . . . . ?
C9 C10 C11 C12 2.6(3) . . . . ?
C10 C9 C13 C133 -146.6(3) . . . . ?
C10 C9 C13 C132 94.4(3) . . . . ?
C10 C9 C13 C131 -23.0(4) . . . . ?
C3 C2 C1 Zr1 63.07(18) . . . . ?
C3 C2 C1 C5 -3.8(3) . . . . ?
C3 C2 C6 C62 -52.2(4) . . . . ?
C3 C2 C6 C63 -176.6(3) . . . . ?
C3 C2 C6 C61 65.6(3) . . . . ?
C13 C9 C10 Zr1 129.4(3) . . . . ?
C13 C9 C10 C11 -163.5(3) . . . . ?
C72 C7 C5 Zr1 79.7(3) . . . . ?
C72 C7 C5 C1 -21.7(4) . . . . ?
C72 C7 C5 C4 173.3(3) . . . . ?
C73 C7 C5 Zr1 -161.8(2) . . . . ?
C73 C7 C5 C1 96.8(3) . . . . ?
C73 C7 C5 C4 -68.2(3) . . . . ?
C71 C7 C5 Zr1 -44.1(3) . . . . ?
C71 C7 C5 C1 -145.5(3) . . . . ?
C71 C7 C5 C4 49.5(4) . . . . ?
C14 C12 C11 Zr1 -131.1(3) . . . . ?
C14 C12 C11 C10 160.4(3) . . . . ?
C11 C12 C14 C142 156.6(3) . . . . ?
C11 C12 C14 C143 31.3(4) . . . . ?
C11 C12 C14 C141 -85.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -7 6 0.0761 -0.9748 -6.9989 6.0151 -0.0751 -0.1597 -0.9559
-16 2 3 0.0267 -15.9809 1.9989 2.9940 -1.0290 0.0983 0.0786
3 -7 -6 0.0592 2.9890 -7.0177 -5.9821 0.4812 0.7117 -0.4718
-3 7 6 0.0594 -2.9890 7.0177 5.9821 -0.4812 -0.7117 0.4718
15 1 0 0.0347 14.9866 1.0097 -0.0017 0.8271 -0.4459 0.1065
11 5 4 0.0473 10.9963 5.0195 3.9878 0.4072 -0.8378 0.3524
-11 -5 -4 0.0441 -10.9963 -5.0195 -3.9878 -0.4072 0.8378 -0.3524
-6 8 -3 0.0834 -6.0124 8.0015 -3.0184 -0.4242 0.0597 0.9351
16 -2 -3 0.0291 15.9809 -1.9989 -2.9940 1.0290 -0.0983 -0.0786
6 -8 3 0.0691 6.0124 -8.0015 3.0184 0.4242 -0.0597 -0.9351
16 2 -3 0.0138 15.9764 2.0062 -3.0034 0.9453 -0.2713 0.3295
-16 -2 3 0.0185 -15.9764 -2.0062 3.0034 -0.9453 0.2713 -0.3295
3 7 7 0.0601 3.0089 7.0229 6.9821 -0.1695 -0.9543 0.4334
-3 -7 -7 0.0587 -3.0089 -7.0229 -6.9821 0.1695 0.9543 -0.4334
1 7 -6 0.0943 0.9748 6.9989 -6.0151 0.0751 0.1597 0.9559
-15 -1 0 0.0316 -14.9866 -1.0097 0.0017 -0.8271 0.4459 -0.1065

_olex2_submission_original_sample_id SeAn157
_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_sean804_abs
_database_code_depnum_ccdc_archive 'CCDC 1518492'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        -
_chemical_formula_moiety         'C52 H84 P2 Se4 Zr2'
_chemical_formula_sum            'C52 H84 P2 Se4 Zr2'
_chemical_formula_weight         1269.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H42ZrPSe2
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2831(3)
_cell_length_b                   9.91947(18)
_cell_length_c                   18.6250(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.8354(18)
_cell_angle_gamma                90
_cell_volume                     2753.00(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.2460
_cell_measurement_theta_min      3.3540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method -
_exptl_crystal_size_max          0.0857
_exptl_crystal_size_mid          0.0662
_exptl_crystal_size_min          0.0517
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10319
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00   22.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   57.0000 -150.0000 176

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   27.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   38.0000  120.0000 154

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   86.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   81.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  120.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  120.0000 172

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  173.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -180.0000 174

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  127.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000 -120.0000 172

#__ type_ start__ end____ width___ exp.time_
  8 omega   14.00  101.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000  120.0000 174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0362753000
_diffrn_orient_matrix_UB_12      -0.1231329000
_diffrn_orient_matrix_UB_13      -0.0346516000
_diffrn_orient_matrix_UB_21      0.0436835000
_diffrn_orient_matrix_UB_22      0.0946879000
_diffrn_orient_matrix_UB_23      -0.0476232000
_diffrn_orient_matrix_UB_31      0.0863063000
_diffrn_orient_matrix_UB_32      0.0040374000
_diffrn_orient_matrix_UB_33      0.0610369000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Microfocus X-ray source'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4053
_reflns_number_total             4872
_reflns_odcompleteness_completeness 98.91
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.021
_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)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          -
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C3(H3), C10(H10), C11(H11), C4(H4)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C143(H14A,H14B,H14C), C61(H61A,H61B,H61C), C142(H14D,
 H14E,H14F), C133(H13A,H13B,H13C), C132(H13D,H13E,H13F), C131(H13G,H13H,H13I),
 C73(H73A,H73B,H73C), C71(H71A,H71B,H71C), C62(H62A,H62B,H62C), C141(H14G,H14H,
 H14I), C63(H63A,H63B,H63C)
;
_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
Zr1 Zr 0.55349(2) 0.61709(4) 0.33016(2) 0.01558(14) Uani 1 1 d . . . . .
Se2 Se 0.44101(3) 0.70887(6) 0.40710(3) 0.02074(16) Uani 1 1 d . . . . .
Se1 Se 0.51531(3) 0.37496(6) 0.37210(3) 0.01994(16) Uani 1 1 d . . . . .
P1 P 0.44686(8) 0.49405(14) 0.44692(7) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.7721(3) 0.4287(6) 0.4175(3) 0.0235(11) Uani 1 1 d . . . . .
C9 C 0.4358(3) 0.7257(6) 0.2230(3) 0.0230(11) Uani 1 1 d . . . . .
C8 C 0.4185(3) 0.5852(6) 0.2170(3) 0.0213(11) Uani 1 1 d . . . . .
H8 H 0.3656 0.5426 0.2245 0.026 Uiso 1 1 calc R . . . .
C2 C 0.7199(3) 0.5588(6) 0.3959(3) 0.0208(11) Uani 1 1 d . . . . .
C1 C 0.6864(3) 0.6439(5) 0.4446(3) 0.0188(10) Uani 1 1 d . . . . .
H1 H 0.6763 0.6176 0.4911 0.023 Uiso 1 1 calc R . . . .
C5 C 0.6702(3) 0.7745(6) 0.4134(3) 0.0226(11) Uani 1 1 d . . . . .
C72 C 0.7499(4) 0.3624(6) 0.4851(3) 0.0261(12) Uani 1 1 d . . . . .
H72A H 0.7578 0.4281 0.5253 0.039 Uiso 1 1 calc GR . . . .
H72B H 0.7901 0.2856 0.5002 0.039 Uiso 1 1 calc GR . . . .
H72C H 0.6876 0.3310 0.4731 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.7172(3) 0.6349(6) 0.3316(3) 0.0270(13) Uani 1 1 d . . . . .
H3 H 0.7330 0.6031 0.2880 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5235(4) 0.7443(6) 0.2125(3) 0.0250(12) Uani 1 1 d . . . . .
H10 H 0.5544 0.8279 0.2152 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4920(3) 0.5180(6) 0.1983(3) 0.0205(11) Uani 1 1 d . . . . .
C13 C 0.3643(4) 0.8347(6) 0.2181(3) 0.0286(12) Uani 1 1 d . . . . .
C14 C 0.4918(4) 0.3772(6) 0.1654(3) 0.0278(13) Uani 1 1 d . . . . .
C11 C 0.5579(3) 0.6170(6) 0.1972(3) 0.0254(12) Uani 1 1 d . . . . .
H11 H 0.6157 0.6013 0.1878 0.030 Uiso 1 1 calc R . . . .
C143 C 0.4092(4) 0.2981(7) 0.1727(3) 0.0341(14) Uani 1 1 d . . . . .
H14A H 0.4069 0.2922 0.2248 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.4122 0.2072 0.1529 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.3553 0.3439 0.1452 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.6873(3) 0.7664(7) 0.3426(3) 0.0288(13) Uani 1 1 d . . . . .
H4 H 0.6798 0.8377 0.3077 0.035 Uiso 1 1 calc R . . . .
C61 C 0.6321(5) 0.8786(7) 0.5277(4) 0.0395(16) Uani 1 1 d . . . . .
H61A H 0.5717 0.8397 0.5160 0.059 Uiso 1 1 calc GR . . . .
H61B H 0.6312 0.9639 0.5540 0.059 Uiso 1 1 calc GR . . . .
H61C H 0.6735 0.8157 0.5587 0.059 Uiso 1 1 calc GR . . . .
C142 C 0.4879(4) 0.3980(7) 0.0822(3) 0.0356(14) Uani 1 1 d . . . . .
H14D H 0.4357 0.4537 0.0606 0.053 Uiso 1 1 calc GR . . . .
H14E H 0.4826 0.3102 0.0575 0.053 Uiso 1 1 calc GR . . . .
H14F H 0.5428 0.4431 0.0761 0.053 Uiso 1 1 calc GR . . . .
C133 C 0.2772(4) 0.7810(7) 0.2340(4) 0.0362(15) Uani 1 1 d . . . . .
H13A H 0.2510 0.7143 0.1965 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.2349 0.8556 0.2330 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.2895 0.7385 0.2827 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.6633(4) 0.9042(7) 0.4563(4) 0.0347(14) Uani 1 1 d . . . . .
C132 C 0.3440(5) 0.8850(7) 0.1377(4) 0.0398(16) Uani 1 1 d . . . . .
H13D H 0.3977 0.9282 0.1275 0.060 Uiso 1 1 calc GR . . . .
H13E H 0.2947 0.9503 0.1302 0.060 Uiso 1 1 calc GR . . . .
H13F H 0.3269 0.8084 0.1043 0.060 Uiso 1 1 calc GR . . . .
C131 C 0.3964(4) 0.9564(7) 0.2676(4) 0.0385(15) Uani 1 1 d . . . . .
H13G H 0.4061 0.9292 0.3194 0.058 Uiso 1 1 calc GR . . . .
H13H H 0.3508 1.0276 0.2575 0.058 Uiso 1 1 calc GR . . . .
H13I H 0.4527 0.9904 0.2577 0.058 Uiso 1 1 calc GR . . . .
C73 C 0.8717(4) 0.4696(7) 0.4360(4) 0.0404(16) Uani 1 1 d . . . . .
H73A H 0.8880 0.5060 0.3918 0.061 Uiso 1 1 calc GR . . . .
H73B H 0.9087 0.3904 0.4532 0.061 Uiso 1 1 calc GR . . . .
H73C H 0.8817 0.5385 0.4747 0.061 Uiso 1 1 calc GR . . . .
C71 C 0.7575(4) 0.3260(7) 0.3544(3) 0.0345(14) Uani 1 1 d . . . . .
H71A H 0.6948 0.2960 0.3433 0.052 Uiso 1 1 calc GR . . . .
H71B H 0.7970 0.2483 0.3691 0.052 Uiso 1 1 calc GR . . . .
H71C H 0.7712 0.3680 0.3106 0.052 Uiso 1 1 calc GR . . . .
C62 C 0.6020(4) 1.0080(7) 0.4098(4) 0.0412(16) Uani 1 1 d . . . . .
H62A H 0.6183 1.0178 0.3621 0.062 Uiso 1 1 calc GR . . . .
H62B H 0.6086 1.0950 0.4354 0.062 Uiso 1 1 calc GR . . . .
H62C H 0.5395 0.9778 0.4020 0.062 Uiso 1 1 calc GR . . . .
C141 C 0.5755(4) 0.2955(7) 0.1983(3) 0.0400(16) Uani 1 1 d . . . . .
H14G H 0.6290 0.3504 0.1989 0.060 Uiso 1 1 calc GR . . . .
H14H H 0.5772 0.2147 0.1684 0.060 Uiso 1 1 calc GR . . . .
H14I H 0.5741 0.2690 0.2487 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.7590(4) 0.9613(7) 0.4770(5) 0.0490(19) Uani 1 1 d . . . . .
H63A H 0.7990 0.8947 0.5062 0.073 Uiso 1 1 calc GR . . . .
H63B H 0.7592 1.0439 0.5059 0.073 Uiso 1 1 calc GR . . . .
H63C H 0.7798 0.9818 0.4321 0.073 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
Zr1 Se2 2.6329(6) . ?
Zr1 Se1 2.6309(7) . ?
Zr1 C9 2.605(5) . ?
Zr1 C8 2.620(5) . ?
Zr1 C2 2.630(5) . ?
Zr1 C1 2.610(5) . ?
Zr1 C5 2.606(5) . ?
Zr1 C3 2.503(5) . ?
Zr1 C10 2.482(5) . ?
Zr1 C12 2.619(5) . ?
Zr1 C11 2.492(5) . ?
Zr1 C4 2.493(5) . ?
Se2 P1 2.2515(15) . ?
Se1 P1 2.2538(14) . ?
P1 P1 2.266(3) 3_666 ?
C7 C2 1.524(8) . ?
C7 C72 1.524(8) . ?
C7 C73 1.538(8) . ?
C7 C71 1.534(8) . ?
C9 C8 1.418(8) . ?
C9 C10 1.410(8) . ?
C9 C13 1.525(8) . ?
C8 H8 0.9500 . ?
C8 C12 1.415(7) . ?
C2 C1 1.414(7) . ?
C2 C3 1.410(8) . ?
C1 H1 0.9500 . ?
C1 C5 1.418(8) . ?
C5 C4 1.402(8) . ?
C5 C6 1.531(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.412(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.421(8) . ?
C12 C14 1.525(8) . ?
C12 C11 1.410(8) . ?
C13 C133 1.524(9) . ?
C13 C132 1.543(8) . ?
C13 C131 1.532(9) . ?
C14 C143 1.518(9) . ?
C14 C142 1.550(8) . ?
C14 C141 1.523(8) . ?
C11 H11 0.9500 . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C4 H4 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C6 1.530(10) . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C6 C62 1.526(9) . ?
C6 C63 1.535(8) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Zr1 Se2 86.52(2) . . ?
C9 Zr1 Se2 81.40(12) . . ?
C9 Zr1 Se1 116.36(13) . . ?
C9 Zr1 C8 31.50(18) . . ?
C9 Zr1 C2 151.60(16) . . ?
C9 Zr1 C1 149.65(18) . . ?
C9 Zr1 C5 118.21(18) . . ?
C9 Zr1 C12 52.68(17) . . ?
C8 Zr1 Se2 89.24(11) . . ?
C8 Zr1 Se1 86.65(13) . . ?
C8 Zr1 C2 148.79(16) . . ?
C2 Zr1 Se2 120.20(11) . . ?
C2 Zr1 Se1 85.20(13) . . ?
C1 Zr1 Se2 90.25(11) . . ?
C1 Zr1 Se1 91.98(12) . . ?
C1 Zr1 C8 178.57(16) . . ?
C1 Zr1 C2 31.30(16) . . ?
C1 Zr1 C12 148.86(16) . . ?
C5 Zr1 Se2 84.98(12) . . ?
C5 Zr1 Se1 122.55(12) . . ?
C5 Zr1 C8 149.66(18) . . ?
C5 Zr1 C2 52.52(17) . . ?
C5 Zr1 C1 31.56(17) . . ?
C5 Zr1 C12 146.94(17) . . ?
C3 Zr1 Se2 137.90(14) . . ?
C3 Zr1 Se1 110.40(14) . . ?
C3 Zr1 C9 119.85(17) . . ?
C3 Zr1 C8 128.59(17) . . ?
C3 Zr1 C2 31.76(17) . . ?
C3 Zr1 C1 52.35(17) . . ?
C3 Zr1 C5 53.20(18) . . ?
C3 Zr1 C12 100.71(17) . . ?
C10 Zr1 Se2 106.85(14) . . ?
C10 Zr1 Se1 135.79(14) . . ?
C10 Zr1 C9 32.06(17) . . ?
C10 Zr1 C8 52.65(17) . . ?
C10 Zr1 C2 119.53(17) . . ?
C10 Zr1 C1 128.78(17) . . ?
C10 Zr1 C5 100.84(18) . . ?
C10 Zr1 C3 87.79(18) . . ?
C10 Zr1 C12 53.49(19) . . ?
C10 Zr1 C11 33.19(19) . . ?
C10 Zr1 C4 76.50(18) . . ?
C12 Zr1 Se2 119.92(11) . . ?
C12 Zr1 Se1 83.05(12) . . ?
C12 Zr1 C8 31.35(16) . . ?
C12 Zr1 C2 117.57(16) . . ?
C11 Zr1 Se2 134.91(13) . . ?
C11 Zr1 Se1 110.58(14) . . ?
C11 Zr1 C9 53.52(17) . . ?
C11 Zr1 C8 52.50(16) . . ?
C11 Zr1 C2 103.07(16) . . ?
C11 Zr1 C1 128.54(16) . . ?
C11 Zr1 C5 115.15(18) . . ?
C11 Zr1 C3 76.27(18) . . ?
C11 Zr1 C12 31.90(17) . . ?
C11 Zr1 C4 83.65(18) . . ?
C4 Zr1 Se2 111.43(15) . . ?
C4 Zr1 Se1 138.26(13) . . ?
C4 Zr1 C9 103.76(18) . . ?
C4 Zr1 C8 128.99(17) . . ?
C4 Zr1 C2 53.08(18) . . ?
C4 Zr1 C1 52.43(17) . . ?
C4 Zr1 C5 31.83(18) . . ?
C4 Zr1 C3 32.8(2) . . ?
C4 Zr1 C12 115.19(18) . . ?
P1 Se2 Zr1 82.48(4) . . ?
P1 Se1 Zr1 82.48(4) . . ?
Se2 P1 Se1 106.40(5) . . ?
Se2 P1 P1 101.91(9) . 3_666 ?
Se1 P1 P1 103.04(8) . 3_666 ?
C2 C7 C73 105.7(5) . . ?
C2 C7 C71 112.5(4) . . ?
C72 C7 C2 112.6(4) . . ?
C72 C7 C73 108.7(5) . . ?
C72 C7 C71 108.9(5) . . ?
C71 C7 C73 108.4(5) . . ?
C8 C9 Zr1 74.8(3) . . ?
C8 C9 C13 125.0(5) . . ?
C10 C9 Zr1 69.2(3) . . ?
C10 C9 C8 106.5(5) . . ?
C10 C9 C13 126.1(5) . . ?
C13 C9 Zr1 134.7(4) . . ?
Zr1 C8 H8 118.7 . . ?
C9 C8 Zr1 73.7(3) . . ?
C9 C8 H8 125.1 . . ?
C12 C8 Zr1 74.3(3) . . ?
C12 C8 C9 109.8(5) . . ?
C12 C8 H8 125.1 . . ?
C7 C2 Zr1 134.8(4) . . ?
C1 C2 Zr1 73.6(3) . . ?
C1 C2 C7 125.4(5) . . ?
C3 C2 Zr1 69.2(3) . . ?
C3 C2 C7 126.3(5) . . ?
C3 C2 C1 106.2(5) . . ?
Zr1 C1 H1 117.5 . . ?
C2 C1 Zr1 75.1(3) . . ?
C2 C1 H1 125.1 . . ?
C2 C1 C5 109.8(5) . . ?
C5 C1 Zr1 74.1(3) . . ?
C5 C1 H1 125.1 . . ?
C1 C5 Zr1 74.4(3) . . ?
C1 C5 C6 125.5(5) . . ?
C4 C5 Zr1 69.6(3) . . ?
C4 C5 C1 106.3(5) . . ?
C4 C5 C6 126.0(5) . . ?
C6 C5 Zr1 134.2(3) . . ?
C7 C72 H72A 109.5 . . ?
C7 C72 H72B 109.5 . . ?
C7 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Zr1 C3 H3 114.2 . . ?
C2 C3 Zr1 79.1(3) . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.7(5) . . ?
C4 C3 Zr1 73.2(3) . . ?
C4 C3 H3 125.7 . . ?
Zr1 C10 H10 113.9 . . ?
C9 C10 Zr1 78.8(3) . . ?
C9 C10 H10 125.7 . . ?
C9 C10 C11 108.5(5) . . ?
C11 C10 Zr1 73.8(3) . . ?
C11 C10 H10 125.7 . . ?
C8 C12 Zr1 74.4(3) . . ?
C8 C12 C14 126.8(5) . . ?
C14 C12 Zr1 133.5(4) . . ?
C11 C12 Zr1 69.1(3) . . ?
C11 C12 C8 106.5(5) . . ?
C11 C12 C14 124.8(5) . . ?
C9 C13 C132 105.9(5) . . ?
C9 C13 C131 113.2(5) . . ?
C133 C13 C9 112.7(5) . . ?
C133 C13 C132 107.8(5) . . ?
C133 C13 C131 109.6(5) . . ?
C131 C13 C132 107.3(5) . . ?
C12 C14 C142 106.0(5) . . ?
C143 C14 C12 111.4(5) . . ?
C143 C14 C142 108.1(5) . . ?
C143 C14 C141 109.3(6) . . ?
C141 C14 C12 113.5(5) . . ?
C141 C14 C142 108.4(5) . . ?
Zr1 C11 H11 114.5 . . ?
C10 C11 Zr1 73.0(3) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Zr1 79.0(3) . . ?
C12 C11 C10 108.6(5) . . ?
C12 C11 H11 125.7 . . ?
C14 C143 H14A 109.5 . . ?
C14 C143 H14B 109.5 . . ?
C14 C143 H14C 109.5 . . ?
H14A C143 H14B 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
Zr1 C4 H4 114.1 . . ?
C5 C4 Zr1 78.5(3) . . ?
C5 C4 C3 108.9(5) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 Zr1 74.0(3) . . ?
C3 C4 H4 125.6 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
C14 C142 H14D 109.5 . . ?
C14 C142 H14E 109.5 . . ?
C14 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C13 C133 H13A 109.5 . . ?
C13 C133 H13B 109.5 . . ?
C13 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C5 C6 C63 105.6(5) . . ?
C61 C6 C5 112.6(5) . . ?
C61 C6 C63 107.8(6) . . ?
C62 C6 C5 112.1(5) . . ?
C62 C6 C61 109.5(6) . . ?
C62 C6 C63 109.0(6) . . ?
C13 C132 H13D 109.5 . . ?
C13 C132 H13E 109.5 . . ?
C13 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C13 C131 H13G 109.5 . . ?
C13 C131 H13H 109.5 . . ?
C13 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C7 C73 H73A 109.5 . . ?
C7 C73 H73B 109.5 . . ?
C7 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C6 C62 H62A 109.5 . . ?
C6 C62 H62B 109.5 . . ?
C6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C14 C141 H14G 109.5 . . ?
C14 C141 H14H 109.5 . . ?
C14 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
C6 C63 H63A 109.5 . . ?
C6 C63 H63B 109.5 . . ?
C6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
Zr1 C9 C8 C12 -66.1(4) . . . . ?
Zr1 C9 C10 C11 68.5(4) . . . . ?
Zr1 C9 C13 C133 -83.0(7) . . . . ?
Zr1 C9 C13 C132 159.3(4) . . . . ?
Zr1 C9 C13 C131 42.0(8) . . . . ?
Zr1 C8 C12 C14 133.2(5) . . . . ?
Zr1 C8 C12 C11 -62.0(4) . . . . ?
Zr1 C2 C1 C5 -66.6(3) . . . . ?
Zr1 C2 C3 C4 67.9(4) . . . . ?
Zr1 C1 C5 C4 -62.7(3) . . . . ?
Zr1 C1 C5 C6 133.6(5) . . . . ?
Zr1 C5 C4 C3 -68.5(4) . . . . ?
Zr1 C5 C6 C61 76.5(7) . . . . ?
Zr1 C5 C6 C62 -47.6(8) . . . . ?
Zr1 C5 C6 C63 -166.1(5) . . . . ?
Zr1 C3 C4 C5 71.5(4) . . . . ?
Zr1 C10 C11 C12 71.7(4) . . . . ?
Zr1 C12 C14 C143 89.2(6) . . . . ?
Zr1 C12 C14 C142 -153.5(4) . . . . ?
Zr1 C12 C14 C141 -34.7(7) . . . . ?
Zr1 C12 C11 C10 -67.7(4) . . . . ?
C7 C2 C1 Zr1 -133.8(5) . . . . ?
C7 C2 C1 C5 159.7(5) . . . . ?
C7 C2 C3 Zr1 131.0(5) . . . . ?
C7 C2 C3 C4 -161.1(5) . . . . ?
C9 C8 C12 Zr1 65.7(4) . . . . ?
C9 C8 C12 C14 -161.2(5) . . . . ?
C9 C8 C12 C11 3.7(6) . . . . ?
C9 C10 C11 Zr1 -71.9(4) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C8 C9 C10 Zr1 -66.1(4) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C8 C9 C13 C133 21.1(7) . . . . ?
C8 C9 C13 C132 -96.6(6) . . . . ?
C8 C9 C13 C131 146.1(5) . . . . ?
C8 C12 C14 C143 -15.1(8) . . . . ?
C8 C12 C14 C142 102.2(6) . . . . ?
C8 C12 C14 C141 -139.0(6) . . . . ?
C8 C12 C11 Zr1 65.5(4) . . . . ?
C8 C12 C11 C10 -2.1(6) . . . . ?
C2 C1 C5 Zr1 67.2(3) . . . . ?
C2 C1 C5 C4 4.5(5) . . . . ?
C2 C1 C5 C6 -159.2(5) . . . . ?
C2 C3 C4 Zr1 -71.9(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C1 C2 C3 Zr1 -64.8(3) . . . . ?
C1 C2 C3 C4 3.1(6) . . . . ?
C1 C5 C4 Zr1 66.0(3) . . . . ?
C1 C5 C4 C3 -2.5(6) . . . . ?
C1 C5 C6 C61 -26.9(7) . . . . ?
C1 C5 C6 C62 -150.9(6) . . . . ?
C1 C5 C6 C63 90.5(7) . . . . ?
C72 C7 C2 Zr1 -75.9(6) . . . . ?
C72 C7 C2 C1 26.7(7) . . . . ?
C72 C7 C2 C3 -172.0(5) . . . . ?
C3 C2 C1 Zr1 61.9(3) . . . . ?
C3 C2 C1 C5 -4.7(5) . . . . ?
C10 C9 C8 Zr1 62.3(3) . . . . ?
C10 C9 C8 C12 -3.8(6) . . . . ?
C10 C9 C13 C133 -178.9(5) . . . . ?
C10 C9 C13 C132 63.5(7) . . . . ?
C10 C9 C13 C131 -53.8(7) . . . . ?
C13 C9 C8 Zr1 -134.4(5) . . . . ?
C13 C9 C8 C12 159.5(5) . . . . ?
C13 C9 C10 Zr1 130.8(5) . . . . ?
C13 C9 C10 C11 -160.7(5) . . . . ?
C14 C12 C11 Zr1 -129.2(5) . . . . ?
C14 C12 C11 C10 163.1(5) . . . . ?
C11 C12 C14 C143 -177.4(5) . . . . ?
C11 C12 C14 C142 -60.0(7) . . . . ?
C11 C12 C14 C141 58.8(8) . . . . ?
C4 C5 C6 C61 172.6(5) . . . . ?
C4 C5 C6 C62 48.5(7) . . . . ?
C4 C5 C6 C63 -70.0(7) . . . . ?
C6 C5 C4 Zr1 -130.5(5) . . . . ?
C6 C5 C4 C3 161.0(5) . . . . ?
C73 C7 C2 Zr1 165.7(4) . . . . ?
C73 C7 C2 C1 -91.7(6) . . . . ?
C73 C7 C2 C3 69.6(7) . . . . ?
C71 C7 C2 Zr1 47.7(7) . . . . ?
C71 C7 C2 C1 150.2(5) . . . . ?
C71 C7 C2 C3 -48.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 2 -11 0.0205 2.0000 2.0000 -11.0000 0.2075 0.8006 -0.4907
-6 -5 5 0.0270 -6.0000 -5.0000 5.0000 0.2248 -0.9737 -0.2328
6 5 -5 0.0270 6.0000 5.0000 -5.0000 -0.2248 0.9737 0.2328
10 1 -4 0.0400 10.0000 1.0000 -4.0000 0.3782 0.7220 0.6230
-1 4 -10 0.0279 -1.0000 4.0000 -10.0000 -0.1823 0.8113 -0.6805
1 -4 10 0.0279 1.0000 -4.0000 10.0000 0.1823 -0.8113 0.6805
-7 -1 -6 0.0346 -7.0000 -1.0000 -6.0000 0.0771 -0.1147 -0.9744
4 6 -1 0.0275 4.0000 6.0000 -1.0000 -0.5590 0.7905 0.3084
5 1 -11 0.0270 5.0000 1.0000 -11.0000 0.4394 0.8370 -0.2358
-5 -1 11 0.0270 -5.0000 -1.0000 11.0000 -0.4394 -0.8370 0.2358
-6 4 -4 0.0315 -6.0000 4.0000 -4.0000 -0.5716 0.3071 -0.7458
-9 -2 3 0.0256 -9.0000 -2.0000 3.0000 -0.1842 -0.7254 -0.6017
6 -4 4 0.0315 6.0000 -4.0000 4.0000 0.5716 -0.3071 0.7458
3 -3 -11 0.0301 3.0000 -3.0000 -11.0000 0.8594 0.3708 -0.4246
-3 3 11 0.0301 -3.0000 3.0000 11.0000 -0.8594 -0.3708 0.4246
7 1 6 0.0346 7.0000 1.0000 6.0000 -0.0771 0.1147 0.9744
6 5 1 0.0295 6.0000 5.0000 1.0000 -0.4327 0.6879 0.5991
-6 -5 -1 0.0295 -6.0000 -5.0000 -1.0000 0.4327 -0.6879 -0.5991
-4 -6 1 0.0275 -4.0000 -6.0000 1.0000 0.5590 -0.7905 -0.3084

_olex2_exptl_crystal_mounting_method -
_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_sean277_2_1_abscorr
_database_code_depnum_ccdc_archive 'CCDC 1518493'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H84 As2 S4 Zr2, 4(C7 H8)'
_chemical_formula_sum            'C80 H116 As2 S4 Zr2'
_chemical_formula_weight         1538.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H58ZrAsS2
_chemical_oxdiff_usercomment     'purple block'
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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6043(2)
_cell_length_b                   12.6538(2)
_cell_length_c                   24.3651(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3864(15)
_cell_angle_gamma                90
_cell_volume                     3868.89(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.1590
_cell_measurement_theta_min      3.5670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.1288
_exptl_crystal_size_mid          0.0947
_exptl_crystal_size_min          0.0554
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13931
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.034
_diffrn_reflns_theta_max         67.034
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756  -57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega -132.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756 -178.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   58.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00  105.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega   84.00  165.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00  105.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -60.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0290740000
_diffrn_orient_matrix_UB_12      0.1182937000
_diffrn_orient_matrix_UB_13      0.0020747000
_diffrn_orient_matrix_UB_21      0.1053420000
_diffrn_orient_matrix_UB_22      -0.0258122000
_diffrn_orient_matrix_UB_23      0.0347456000
_diffrn_orient_matrix_UB_31      0.0560813000
_diffrn_orient_matrix_UB_32      -0.0123210000
_diffrn_orient_matrix_UB_33      -0.0531180000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Microfocus X-ray source'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5754
_reflns_number_total             6855
_reflns_odcompleteness_completeness 99.12
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.798
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.021
_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)+(0.0399P)²+2.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C1(H1), C4(H4), C8(H8), C10(H10), C26(H26), C22(H22),
 C25(H25), C23(H23), C24(H24), C16(H16), C17(H17), C18(H18), C19(H19), C15(H15)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C63(H63A,
 H63B,H63C), C141(H14A,H14B,H14C), C73(H73A,H73B,H73C), C133(H13G,H13H,H13I),
 C61(H61A,H61B,H61C), C71(H71A,H71B,H71C), C62(H62A,H62B,H62C), C143(H14D,H14E,
 H14F), C142(H14G,H14H,H14I), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_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
Zr1 Zr 0.40999(2) 0.59383(2) 0.12974(2) 0.01725(7) Uani 1 1 d . . . . .
As1 As 0.42452(3) 0.56319(3) 0.00058(2) 0.03270(10) Uani 1 1 d . . . . .
S1 S 0.33370(5) 0.46769(6) 0.05770(3) 0.02269(15) Uani 1 1 d . . . . .
S2 S 0.50321(6) 0.68476(6) 0.05713(3) 0.02405(15) Uani 1 1 d . . . . .
C3 C 0.3176(2) 0.6975(2) 0.19935(11) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.3478 0.6931 0.2365 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5383(2) 0.5810(2) 0.21353(12) 0.0237(6) Uani 1 1 d . . . . .
H11 H 0.5450 0.6443 0.2345 0.028 Uiso 1 1 calc R . . . .
C1 C 0.2784(2) 0.7506(2) 0.11109(11) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.2803 0.7879 0.0774 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2418(2) 0.6266(2) 0.17347(12) 0.0224(6) Uani 1 1 d . . . . .
H4 H 0.2147 0.5653 0.1898 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5614(2) 0.4546(2) 0.14989(11) 0.0209(5) Uani 1 1 d . . . . .
H8 H 0.5864 0.4184 0.1195 0.025 Uiso 1 1 calc R . . . .
C2 C 0.3410(2) 0.7756(2) 0.16103(11) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.2132(2) 0.6628(2) 0.11883(12) 0.0217(6) Uani 1 1 d . . . . .
C12 C 0.6035(2) 0.5505(2) 0.17241(12) 0.0231(6) Uani 1 1 d . . . . .
C14 C 0.7130(2) 0.5965(3) 0.16387(13) 0.0287(7) Uani 1 1 d . . . . .
C10 C 0.4608(2) 0.5011(2) 0.21826(11) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.4075 0.5018 0.2434 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4261(3) 0.3114(2) 0.17835(12) 0.0266(6) Uani 1 1 d . . . . .
C9 C 0.4755(2) 0.4207(2) 0.17991(11) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.3950(2) 0.8815(2) 0.17374(12) 0.0251(6) Uani 1 1 d . . . . .
C6 C 0.1128(2) 0.6345(3) 0.08183(13) 0.0267(6) Uani 1 1 d . . . . .
C72 C 0.3040(3) 0.9626(3) 0.17595(14) 0.0323(7) Uani 1 1 d . . . . .
H72A H 0.2642 0.9680 0.1395 0.048 Uiso 1 1 calc GR . . . .
H72B H 0.3341 1.0318 0.1867 0.048 Uiso 1 1 calc GR . . . .
H72C H 0.2560 0.9396 0.2030 0.048 Uiso 1 1 calc GR . . . .
C131 C 0.4598(3) 0.2459(3) 0.12972(14) 0.0330(7) Uani 1 1 d . . . . .
H13A H 0.4419 0.2846 0.0952 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.4221 0.1781 0.1282 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.5368 0.2333 0.1347 0.050 Uiso 1 1 calc GR . . . .
C132 C 0.3037(3) 0.3143(3) 0.17594(14) 0.0315(7) Uani 1 1 d . . . . .
H13D H 0.2821 0.3589 0.2058 0.047 Uiso 1 1 calc GR . . . .
H13E H 0.2765 0.2425 0.1801 0.047 Uiso 1 1 calc GR . . . .
H13F H 0.2746 0.3434 0.1404 0.047 Uiso 1 1 calc GR . . . .
C63 C 0.0292(2) 0.7159(3) 0.09680(15) 0.0354(7) Uani 1 1 d . . . . .
H63A H 0.0184 0.7093 0.1360 0.053 Uiso 1 1 calc GR . . . .
H63B H -0.0384 0.7028 0.0745 0.053 Uiso 1 1 calc GR . . . .
H63C H 0.0543 0.7874 0.0895 0.053 Uiso 1 1 calc GR . . . .
C141 C 0.7504(2) 0.5633(3) 0.10816(14) 0.0351(7) Uani 1 1 d . . . . .
H14A H 0.7516 0.4860 0.1058 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.8222 0.5910 0.1050 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.7014 0.5917 0.0782 0.053 Uiso 1 1 calc GR . . . .
C73 C 0.4605(3) 0.8810(3) 0.22988(14) 0.0354(7) Uani 1 1 d . . . . .
H73A H 0.4145 0.8616 0.2586 0.053 Uiso 1 1 calc GR . . . .
H73B H 0.4903 0.9516 0.2376 0.053 Uiso 1 1 calc GR . . . .
H73C H 0.5185 0.8296 0.2294 0.053 Uiso 1 1 calc GR . . . .
C133 C 0.4691(3) 0.2564(3) 0.23259(15) 0.0416(8) Uani 1 1 d . . . . .
H13G H 0.5472 0.2571 0.2358 0.062 Uiso 1 1 calc GR . . . .
H13H H 0.4438 0.1832 0.2324 0.062 Uiso 1 1 calc GR . . . .
H13I H 0.4435 0.2941 0.2639 0.062 Uiso 1 1 calc GR . . . .
C61 C 0.0731(3) 0.5231(3) 0.09417(14) 0.0328(7) Uani 1 1 d . . . . .
H61A H 0.1262 0.4709 0.0851 0.049 Uiso 1 1 calc GR . . . .
H61B H 0.0056 0.5096 0.0719 0.049 Uiso 1 1 calc GR . . . .
H61C H 0.0622 0.5176 0.1334 0.049 Uiso 1 1 calc GR . . . .
C71 C 0.4654(3) 0.9176(3) 0.12932(14) 0.0316(7) Uani 1 1 d . . . . .
H71A H 0.5243 0.8676 0.1274 0.047 Uiso 1 1 calc GR . . . .
H71B H 0.4940 0.9880 0.1386 0.047 Uiso 1 1 calc GR . . . .
H71C H 0.4228 0.9202 0.0936 0.047 Uiso 1 1 calc GR . . . .
C62 C 0.1257(3) 0.6452(3) 0.02031(13) 0.0324(7) Uani 1 1 d . . . . .
H62A H 0.1535 0.7156 0.0129 0.049 Uiso 1 1 calc GR . . . .
H62B H 0.0564 0.6355 -0.0009 0.049 Uiso 1 1 calc GR . . . .
H62C H 0.1756 0.5913 0.0095 0.049 Uiso 1 1 calc GR . . . .
C143 C 0.7165(3) 0.7160(3) 0.16894(17) 0.0388(8) Uani 1 1 d . . . . .
H14D H 0.6668 0.7474 0.1401 0.058 Uiso 1 1 calc GR . . . .
H14E H 0.7888 0.7410 0.1647 0.058 Uiso 1 1 calc GR . . . .
H14F H 0.6960 0.7368 0.2052 0.058 Uiso 1 1 calc GR . . . .
C142 C 0.7899(3) 0.5481(3) 0.21001(15) 0.0386(8) Uani 1 1 d . . . . .
H14G H 0.7688 0.5702 0.2460 0.058 Uiso 1 1 calc GR . . . .
H14H H 0.8626 0.5724 0.2060 0.058 Uiso 1 1 calc GR . . . .
H14I H 0.7872 0.4709 0.2074 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.6861(3) 0.5228(4) 0.50186(15) 0.0496(10) Uani 1 1 d . . . . .
H26 H 0.6542 0.5909 0.5012 0.060 Uiso 1 1 calc R . . . .
C22 C 0.8316(3) 0.4102(3) 0.48672(14) 0.0393(8) Uani 1 1 d . . . . .
H22 H 0.9015 0.4005 0.4760 0.047 Uiso 1 1 calc R . . . .
C27 C 0.7886(3) 0.5101(3) 0.48571(14) 0.0431(9) Uani 1 1 d . . . . .
C28 C 0.8510(4) 0.6024(4) 0.46856(17) 0.0570(11) Uani 1 1 d . . . . .
H28A H 0.8020 0.6590 0.4553 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.8939 0.5810 0.4389 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.8980 0.6278 0.5001 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.6315(3) 0.4369(4) 0.51870(18) 0.0530(10) Uani 1 1 d . . . . .
H25 H 0.5620 0.4465 0.5299 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7750(4) 0.3226(4) 0.50320(17) 0.0543(11) Uani 1 1 d . . . . .
H23 H 0.8058 0.2541 0.5028 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6757(4) 0.3353(4) 0.51980(18) 0.0553(11) Uani 1 1 d . . . . .
H24 H 0.6371 0.2765 0.5319 0.066 Uiso 1 1 calc R . . . .
C16 C 0.4985(4) 0.7322(4) 0.36282(17) 0.0544(11) Uani 1 1 d . . . . .
H16 H 0.4324 0.7652 0.3679 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6090(4) 0.5718(3) 0.35330(16) 0.0556(12) Uani 1 1 d . . . . .
C17 C 0.5872(3) 0.7899(4) 0.35756(17) 0.0524(10) Uani 1 1 d . . . . .
H17 H 0.5820 0.8647 0.3591 0.063 Uiso 1 1 calc R . . . .
C18 C 0.6818(4) 0.7473(4) 0.35025(18) 0.0572(11) Uani 1 1 d . . . . .
H18 H 0.7419 0.7909 0.3463 0.069 Uiso 1 1 calc R . . . .
C19 C 0.6903(4) 0.6409(4) 0.34864(17) 0.0587(12) Uani 1 1 d . . . . .
H19 H 0.7584 0.6121 0.3439 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5074(5) 0.6201(6) 0.36056(17) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.4465 0.5770 0.3638 0.102 Uiso 1 1 calc R . . . .
C21 C 0.6277(9) 0.4567(4) 0.3502(2) 0.138(4) Uani 1 1 d . . . . .
H21A H 0.6398 0.4374 0.3123 0.207 Uiso 1 1 calc GR . . . .
H21B H 0.5652 0.4187 0.3611 0.207 Uiso 1 1 calc GR . . . .
H21C H 0.6903 0.4377 0.3751 0.207 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
Zr1 S1 2.4972(7) . ?
Zr1 S2 2.4950(7) . ?
Zr1 C3 2.515(3) . ?
Zr1 C11 2.488(3) . ?
Zr1 C1 2.599(3) . ?
Zr1 C4 2.495(3) . ?
Zr1 C8 2.610(3) . ?
Zr1 C2 2.599(3) . ?
Zr1 C5 2.620(3) . ?
Zr1 C12 2.618(3) . ?
Zr1 C10 2.486(3) . ?
Zr1 C9 2.605(3) . ?
As1 As1 2.4876(8) 3_665 ?
As1 S1 2.2376(7) . ?
As1 S2 2.2343(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
C3 C2 1.410(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(4) . ?
C11 C10 1.417(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.423(4) . ?
C1 C5 1.405(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(4) . ?
C8 H8 0.9500 . ?
C8 C12 1.414(4) . ?
C8 C9 1.429(4) . ?
C2 C7 1.522(4) . ?
C5 C6 1.525(4) . ?
C12 C14 1.529(4) . ?
C14 C141 1.537(5) . ?
C14 C143 1.517(5) . ?
C14 C142 1.541(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.405(4) . ?
C13 C9 1.516(4) . ?
C13 C131 1.538(4) . ?
C13 C132 1.539(4) . ?
C13 C133 1.546(4) . ?
C7 C72 1.544(4) . ?
C7 C73 1.530(4) . ?
C7 C71 1.532(4) . ?
C6 C63 1.542(4) . ?
C6 C61 1.536(4) . ?
C6 C62 1.529(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.395(6) . ?
C26 C25 1.369(7) . ?
C22 H22 0.9500 . ?
C22 C27 1.375(6) . ?
C22 C23 1.399(6) . ?
C27 C28 1.489(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.401(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(7) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.352(7) . ?
C16 C15 1.424(8) . ?
C20 C19 1.360(7) . ?
C20 C15 1.444(9) . ?
C20 C21 1.479(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.335(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(7) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Zr1 C3 129.44(7) . . ?
S1 Zr1 C1 99.64(6) . . ?
S1 Zr1 C8 85.84(7) . . ?
S1 Zr1 C2 130.88(7) . . ?
S1 Zr1 C5 80.97(6) . . ?
S1 Zr1 C12 115.36(7) . . ?
S1 Zr1 C9 82.91(7) . . ?
S2 Zr1 S1 88.41(2) . . ?
S2 Zr1 C3 121.10(7) . . ?
S2 Zr1 C1 81.91(6) . . ?
S2 Zr1 C8 93.43(6) . . ?
S2 Zr1 C2 89.57(6) . . ?
S2 Zr1 C5 106.20(6) . . ?
S2 Zr1 C12 83.96(6) . . ?
S2 Zr1 C9 124.82(6) . . ?
C3 Zr1 C1 52.51(9) . . ?
C3 Zr1 C8 127.01(9) . . ?
C3 Zr1 C2 31.96(9) . . ?
C3 Zr1 C5 53.18(9) . . ?
C3 Zr1 C12 108.33(9) . . ?
C3 Zr1 C9 105.57(9) . . ?
C11 Zr1 S1 135.46(7) . . ?
C11 Zr1 S2 107.39(7) . . ?
C11 Zr1 C3 77.70(9) . . ?
C11 Zr1 C1 123.27(9) . . ?
C11 Zr1 C4 99.97(9) . . ?
C11 Zr1 C8 52.70(9) . . ?
C11 Zr1 C2 91.53(9) . . ?
C11 Zr1 C5 129.89(9) . . ?
C11 Zr1 C12 31.89(9) . . ?
C11 Zr1 C9 53.63(9) . . ?
C1 Zr1 C8 172.66(9) . . ?
C1 Zr1 C2 31.77(9) . . ?
C1 Zr1 C5 31.23(9) . . ?
C1 Zr1 C12 141.71(9) . . ?
C1 Zr1 C9 153.26(8) . . ?
C4 Zr1 S1 96.89(7) . . ?
C4 Zr1 S2 134.57(7) . . ?
C4 Zr1 C3 32.80(9) . . ?
C4 Zr1 C1 52.68(9) . . ?
C4 Zr1 C8 131.88(9) . . ?
C4 Zr1 C2 53.59(9) . . ?
C4 Zr1 C5 32.17(9) . . ?
C4 Zr1 C12 131.49(9) . . ?
C4 Zr1 C9 100.60(9) . . ?
C8 Zr1 C5 155.90(9) . . ?
C8 Zr1 C12 31.39(9) . . ?
C2 Zr1 C8 143.25(9) . . ?
C2 Zr1 C5 52.78(9) . . ?
C2 Zr1 C12 113.18(9) . . ?
C2 Zr1 C9 134.98(9) . . ?
C12 Zr1 C5 161.46(9) . . ?
C10 Zr1 S1 111.04(7) . . ?
C10 Zr1 S2 137.11(7) . . ?
C10 Zr1 C3 76.05(9) . . ?
C10 Zr1 C11 33.12(10) . . ?
C10 Zr1 C1 128.35(9) . . ?
C10 Zr1 C4 82.42(9) . . ?
C10 Zr1 C8 52.69(9) . . ?
C10 Zr1 C2 103.26(9) . . ?
C10 Zr1 C5 114.19(9) . . ?
C10 Zr1 C12 53.28(9) . . ?
C10 Zr1 C9 31.94(9) . . ?
C9 Zr1 C8 31.81(9) . . ?
C9 Zr1 C5 125.67(9) . . ?
C9 Zr1 C12 52.79(9) . . ?
As1 As1 Zr1 101.766(19) 3_665 . ?
S1 As1 Zr1 51.136(19) . . ?
S1 As1 As1 95.53(3) . 3_665 ?
S2 As1 Zr1 51.086(18) . . ?
S2 As1 As1 98.85(3) . 3_665 ?
S2 As1 S1 102.22(3) . . ?
As1 S1 Zr1 84.62(2) . . ?
As1 S2 Zr1 84.74(2) . . ?
Zr1 C3 H3 116.3 . . ?
C4 C3 Zr1 72.83(15) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 Zr1 77.31(15) . . ?
C2 C3 H3 125.6 . . ?
C2 C3 C4 108.9(3) . . ?
Zr1 C11 H11 113.9 . . ?
C12 C11 Zr1 79.17(17) . . ?
C12 C11 H11 125.8 . . ?
C12 C11 C10 108.4(3) . . ?
C10 C11 Zr1 73.37(16) . . ?
C10 C11 H11 125.8 . . ?
Zr1 C1 H1 117.5 . . ?
C2 C1 Zr1 74.12(16) . . ?
C2 C1 H1 124.9 . . ?
C5 C1 Zr1 75.21(16) . . ?
C5 C1 H1 124.9 . . ?
C5 C1 C2 110.2(2) . . ?
Zr1 C4 H4 113.4 . . ?
C3 C4 Zr1 74.36(15) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(3) . . ?
C5 C4 Zr1 78.75(15) . . ?
C5 C4 H4 125.8 . . ?
Zr1 C8 H8 118.0 . . ?
C12 C8 Zr1 74.65(16) . . ?
C12 C8 H8 125.2 . . ?
C12 C8 C9 109.5(2) . . ?
C9 C8 Zr1 73.92(16) . . ?
C9 C8 H8 125.2 . . ?
C3 C2 Zr1 70.72(16) . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 C7 126.9(3) . . ?
C1 C2 Zr1 74.10(16) . . ?
C1 C2 C7 124.9(3) . . ?
C7 C2 Zr1 133.12(18) . . ?
C1 C5 Zr1 73.55(15) . . ?
C1 C5 C4 106.3(3) . . ?
C1 C5 C6 124.7(3) . . ?
C4 C5 Zr1 69.08(15) . . ?
C4 C5 C6 127.0(3) . . ?
C6 C5 Zr1 134.98(19) . . ?
C11 C12 Zr1 68.94(16) . . ?
C11 C12 C8 106.7(3) . . ?
C11 C12 C14 125.9(3) . . ?
C8 C12 Zr1 73.96(16) . . ?
C8 C12 C14 125.8(3) . . ?
C14 C12 Zr1 133.2(2) . . ?
C12 C14 C141 111.8(3) . . ?
C12 C14 C142 105.3(3) . . ?
C141 C14 C142 108.1(3) . . ?
C143 C14 C12 112.8(3) . . ?
C143 C14 C141 109.6(3) . . ?
C143 C14 C142 109.0(3) . . ?
Zr1 C10 H10 114.4 . . ?
C11 C10 Zr1 73.51(16) . . ?
C11 C10 H10 125.4 . . ?
C9 C10 Zr1 78.70(16) . . ?
C9 C10 C11 109.1(2) . . ?
C9 C10 H10 125.4 . . ?
C9 C13 C131 111.6(2) . . ?
C9 C13 C132 112.8(3) . . ?
C9 C13 C133 106.2(3) . . ?
C131 C13 C132 109.4(3) . . ?
C131 C13 C133 108.4(3) . . ?
C132 C13 C133 108.2(3) . . ?
C8 C9 Zr1 74.28(16) . . ?
C8 C9 C13 126.2(3) . . ?
C10 C9 Zr1 69.36(16) . . ?
C10 C9 C8 106.0(3) . . ?
C10 C9 C13 126.7(3) . . ?
C13 C9 Zr1 130.1(2) . . ?
C2 C7 C72 105.8(2) . . ?
C2 C7 C73 111.8(3) . . ?
C2 C7 C71 113.3(2) . . ?
C73 C7 C72 108.1(3) . . ?
C73 C7 C71 109.5(3) . . ?
C71 C7 C72 107.9(3) . . ?
C5 C6 C63 104.5(2) . . ?
C5 C6 C61 111.5(3) . . ?
C5 C6 C62 113.6(2) . . ?
C61 C6 C63 108.9(3) . . ?
C62 C6 C63 108.1(3) . . ?
C62 C6 C61 109.8(3) . . ?
C7 C72 H72A 109.5 . . ?
C7 C72 H72B 109.5 . . ?
C7 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C132 H13D 109.5 . . ?
C13 C132 H13E 109.5 . . ?
C13 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C6 C63 H63A 109.5 . . ?
C6 C63 H63B 109.5 . . ?
C6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C7 C73 H73A 109.5 . . ?
C7 C73 H73B 109.5 . . ?
C7 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C13 C133 H13G 109.5 . . ?
C13 C133 H13H 109.5 . . ?
C13 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C6 C62 H62A 109.5 . . ?
C6 C62 H62B 109.5 . . ?
C6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C14 C143 H14D 109.5 . . ?
C14 C143 H14E 109.5 . . ?
C14 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C14 C142 H14G 109.5 . . ?
C14 C142 H14H 109.5 . . ?
C14 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C22 H22 119.2 . . ?
C27 C22 C23 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C26 C27 C28 121.1(4) . . ?
C22 C27 C26 118.4(4) . . ?
C22 C27 C28 120.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C17 C16 H16 121.1 . . ?
C17 C16 C15 117.7(5) . . ?
C15 C16 H16 121.1 . . ?
C19 C20 C15 114.9(4) . . ?
C19 C20 C21 120.3(6) . . ?
C15 C20 C21 124.8(6) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.5(5) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
C20 C19 H19 117.4 . . ?
C18 C19 C20 125.2(5) . . ?
C18 C19 H19 117.4 . . ?
C16 C15 C20 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Zr1 C3 C4 C5 -72.17(19) . . . . ?
Zr1 C3 C2 C1 66.26(19) . . . . ?
Zr1 C3 C2 C7 -130.0(3) . . . . ?
Zr1 C11 C12 C8 -64.9(2) . . . . ?
Zr1 C11 C12 C14 128.9(3) . . . . ?
Zr1 C11 C10 C9 71.4(2) . . . . ?
Zr1 C1 C2 C3 -63.95(18) . . . . ?
Zr1 C1 C2 C7 131.9(3) . . . . ?
Zr1 C1 C5 C4 61.70(18) . . . . ?
Zr1 C1 C5 C6 -133.8(3) . . . . ?
Zr1 C4 C5 C1 -64.70(19) . . . . ?
Zr1 C4 C5 C6 131.3(3) . . . . ?
Zr1 C8 C12 C11 61.5(2) . . . . ?
Zr1 C8 C12 C14 -132.2(3) . . . . ?
Zr1 C8 C9 C10 -62.49(19) . . . . ?
Zr1 C8 C9 C13 128.6(3) . . . . ?
Zr1 C2 C7 C72 166.4(2) . . . . ?
Zr1 C2 C7 C73 -76.1(3) . . . . ?
Zr1 C2 C7 C71 48.3(4) . . . . ?
Zr1 C5 C6 C63 -175.9(2) . . . . ?
Zr1 C5 C6 C61 66.5(3) . . . . ?
Zr1 C5 C6 C62 -58.3(4) . . . . ?
Zr1 C12 C14 C141 -73.2(4) . . . . ?
Zr1 C12 C14 C143 51.0(4) . . . . ?
Zr1 C12 C14 C142 169.7(2) . . . . ?
Zr1 C10 C9 C8 65.8(2) . . . . ?
Zr1 C10 C9 C13 -125.3(3) . . . . ?
C3 C4 C5 Zr1 69.18(18) . . . . ?
C3 C4 C5 C1 4.5(3) . . . . ?
C3 C4 C5 C6 -159.6(3) . . . . ?
C3 C2 C7 C72 -95.8(3) . . . . ?
C3 C2 C7 C73 21.8(4) . . . . ?
C3 C2 C7 C71 146.1(3) . . . . ?
C11 C12 C14 C141 -167.3(3) . . . . ?
C11 C12 C14 C143 -43.2(4) . . . . ?
C11 C12 C14 C142 75.5(4) . . . . ?
C11 C10 C9 Zr1 -67.9(2) . . . . ?
C11 C10 C9 C8 -2.1(3) . . . . ?
C11 C10 C9 C13 166.8(3) . . . . ?
C1 C2 C7 C72 65.1(3) . . . . ?
C1 C2 C7 C73 -177.4(3) . . . . ?
C1 C2 C7 C71 -53.0(4) . . . . ?
C1 C5 C6 C63 -74.1(3) . . . . ?
C1 C5 C6 C61 168.3(3) . . . . ?
C1 C5 C6 C62 43.5(4) . . . . ?
C4 C3 C2 Zr1 -66.62(19) . . . . ?
C4 C3 C2 C1 -0.4(3) . . . . ?
C4 C3 C2 C7 163.4(3) . . . . ?
C4 C5 C6 C63 87.2(4) . . . . ?
C4 C5 C6 C61 -30.4(4) . . . . ?
C4 C5 C6 C62 -155.2(3) . . . . ?
C8 C12 C14 C141 28.9(4) . . . . ?
C8 C12 C14 C143 153.0(3) . . . . ?
C8 C12 C14 C142 -88.2(3) . . . . ?
C2 C3 C4 Zr1 69.59(19) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C2 C1 C5 Zr1 -66.50(19) . . . . ?
C2 C1 C5 C4 -4.8(3) . . . . ?
C2 C1 C5 C6 159.7(3) . . . . ?
C5 C1 C2 Zr1 67.19(19) . . . . ?
C5 C1 C2 C3 3.2(3) . . . . ?
C5 C1 C2 C7 -160.9(2) . . . . ?
C12 C11 C10 Zr1 -72.2(2) . . . . ?
C12 C11 C10 C9 -0.8(3) . . . . ?
C12 C8 C9 Zr1 66.8(2) . . . . ?
C12 C8 C9 C10 4.3(3) . . . . ?
C12 C8 C9 C13 -164.7(3) . . . . ?
C10 C11 C12 Zr1 68.3(2) . . . . ?
C10 C11 C12 C8 3.4(3) . . . . ?
C10 C11 C12 C14 -162.9(3) . . . . ?
C9 C8 C12 Zr1 -66.3(2) . . . . ?
C9 C8 C12 C11 -4.8(3) . . . . ?
C9 C8 C12 C14 161.6(3) . . . . ?
C131 C13 C9 Zr1 86.2(3) . . . . ?
C131 C13 C9 C8 -14.1(4) . . . . ?
C131 C13 C9 C10 179.2(3) . . . . ?
C132 C13 C9 Zr1 -37.5(3) . . . . ?
C132 C13 C9 C8 -137.7(3) . . . . ?
C132 C13 C9 C10 55.6(4) . . . . ?
C133 C13 C9 Zr1 -155.8(2) . . . . ?
C133 C13 C9 C8 103.9(3) . . . . ?
C133 C13 C9 C10 -62.8(4) . . . . ?
C26 C25 C24 C23 -0.5(7) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C27 C26 C25 C24 -0.5(6) . . . . ?
C27 C22 C23 C24 -1.3(6) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?
C25 C26 C27 C28 -178.4(4) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
C23 C22 C27 C28 179.4(4) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C16 C15 C20 0.5(6) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C19 C20 C15 C16 -0.5(6) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C20 C19 C18 -0.1(6) . . . . ?
C21 C20 C19 C18 179.2(5) . . . . ?
C21 C20 C15 C16 -179.8(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -1 -7 0.0328 7.6792 -0.5808 -6.7189 0.1406 0.5905 0.7947
6 0 9 0.0346 6.3902 0.2395 8.6402 0.2320 0.9672 -0.1035
-7 1 9 0.0689 -7.1831 0.6681 8.7435 -0.1117 -0.4701 -0.8755
-2 -1 -15 0.0244 -2.0605 -0.6875 -14.8013 -0.1719 -0.7136 0.6791
4 -4 -11 0.0308 4.4543 -4.2138 -11.2779 -0.3924 0.1861 0.9008
1 -8 3 0.0459 1.0892 -7.9540 3.1717 -0.9027 0.4303 -0.0094
-3 -3 14 0.0535 -3.4169 -2.8424 13.8539 -0.4068 0.1948 -0.8925
1 7 -8 0.0338 0.7076 6.9760 -8.3392 0.8285 -0.3953 0.3967
0 -4 -14 0.0223 0.1133 -3.6063 -14.1654 -0.4527 -0.3872 0.8032
-7 -4 0 0.0295 -6.9081 -4.3453 0.1452 -0.7146 -0.6105 -0.3416
-1 -4 -14 0.0232 -1.1426 -3.5599 -13.8054 -0.4830 -0.5081 0.7131
6 4 6 0.0295 6.0769 4.2255 5.5961 0.6881 0.7255 -0.0085
-7 -4 -4 0.0248 -6.6132 -4.0815 -3.7063 -0.6828 -0.7201 -0.1237
4 -3 -13 0.0290 4.1203 -3.1813 -12.9220 -0.2833 0.0672 0.9567
-1 -8 3 0.0396 -0.8915 -7.9878 3.4227 -0.9637 0.2312 -0.1334
-4 -3 13 0.0528 -4.1117 -2.7256 13.3213 -0.4143 0.1001 -0.9046
-4 4 12 0.0748 -3.7994 4.4016 11.8093 0.4347 -0.1035 -0.8946
2 7 -7 0.0301 1.9968 7.2010 -6.8939 0.8956 -0.2151 0.3895

_olex2_submission_special_instructions 'No special instructions were received'
