# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_d672
_database_code_depnum_ccdc_archive 'CCDC 1564434'
_audit_update_record             
;
2017-07-25 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H38 Ba N4 O14 Zn2'
_chemical_formula_sum            'C38 H38 Ba N4 O14 Zn2'
_chemical_formula_weight         1042.80
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.6093(11)
_cell_length_b                   13.4496(12)
_cell_length_c                   15.4036(14)
_cell_angle_alpha                111.422(8)
_cell_angle_beta                 100.715(7)
_cell_angle_gamma                99.989(7)
_cell_volume                     2304.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    295.42(10)
_cell_measurement_theta_max      24.3420
_cell_measurement_theta_min      3.5850
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1763
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16711
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.42(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   65.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -19.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   23.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   86.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   38.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00    7.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -30.0000 22

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   19.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   94.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   74.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000   30.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0541525000
_diffrn_orient_matrix_UB_12      0.0033274000
_diffrn_orient_matrix_UB_13      0.0259798000
_diffrn_orient_matrix_UB_21      0.0095938000
_diffrn_orient_matrix_UB_22      -0.0340267000
_diffrn_orient_matrix_UB_23      -0.0437894000
_diffrn_orient_matrix_UB_31      0.0223244000
_diffrn_orient_matrix_UB_32      0.0477562000
_diffrn_orient_matrix_UB_33      -0.0070440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4913
_reflns_number_total             8995
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0975P)²+2.2883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2468
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C25(H25A,H25B),
 C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C18(H18), C19(H19), C20(H20),
 C21(H21), C23(H23), C26(H26), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ba1 Ba 0.76069(5) 0.48156(5) 0.24016(5) 0.0403(2) Uani 1 d . . .
Zn2 Zn 0.52425(9) 0.25669(9) 0.06001(9) 0.0359(3) Uani 1 d . . .
Zn1 Zn 1.05233(9) 0.47540(10) 0.27140(9) 0.0378(3) Uani 1 d . . .
O1 O 0.8064(6) 0.6026(6) 0.4440(6) 0.053(2) Uani 1 d . . .
O2 O 0.9656(5) 0.5407(5) 0.3647(5) 0.0384(16) Uani 1 d . . .
O3 O 1.3120(6) 0.5659(7) 0.3830(6) 0.061(2) Uani 1 d . . .
O4 O 1.2201(6) 0.3311(6) 0.2640(5) 0.0457(18) Uani 1 d . . .
O5 O 0.9048(5) 0.3621(5) 0.1903(5) 0.0386(16) Uani 1 d . . .
O6 O 0.6926(5) 0.2802(5) 0.0927(5) 0.0411(17) Uani 1 d . . .
O7 O 0.4330(5) 0.0745(6) -0.1495(5) 0.0459(18) Uani 1 d . . .
O8 O 0.2697(5) 0.1522(5) -0.0604(6) 0.046(2) Uani 1 d . . .
O9 O 0.5537(6) 0.4209(5) 0.1162(6) 0.0450(19) Uani 1 d . . .
O10 O 0.6463(6) 0.6370(5) 0.2110(6) 0.050(2) Uani 1 d . . .
O11 O 0.9023(6) 0.5746(7) 0.1611(6) 0.056(2) Uani 1 d . . .
O12 O 1.0760(6) 0.5569(7) 0.1910(7) 0.063(2) Uani 1 d . . .
O13 O 0.6195(6) 0.3397(6) 0.2831(6) 0.056(2) Uani 1 d . . .
O14 O 0.4910(6) 0.2016(6) 0.1593(6) 0.0484(19) Uani 1 d . . .
N1 N 1.1997(7) 0.5617(8) 0.3893(7) 0.050(2) Uani 1 d . . .
N2 N 1.1160(7) 0.3369(7) 0.2109(7) 0.041(2) Uani 1 d . . .
N3 N 0.5302(6) 0.1265(7) -0.0658(6) 0.040(2) Uani 1 d . . .
N4 N 0.3550(6) 0.2493(6) -0.0045(6) 0.037(2) Uani 1 d . . .
C1 C 0.6181(11) 0.5967(13) 0.4288(11) 0.082(4) Uani 1 d . . .
H1A H 0.6100 0.6443 0.3957 0.123 Uiso 1 calc . . GR
H1B H 0.5639 0.5982 0.4652 0.123 Uiso 1 calc . . GR
H1C H 0.6066 0.5224 0.3822 0.123 Uiso 1 calc . . GR
C2 C 0.7220(9) 0.6321(15) 0.4895(11) 0.080(5) Uani 1 d . . .
H2A H 0.7216 0.6020 0.5379 0.096 Uiso 1 calc . . R
H2B H 0.7409 0.7121 0.5229 0.096 Uiso 1 calc . . R
C3 C 0.9181(9) 0.6410(9) 0.5056(9) 0.051(3) Uani 1 d . . .
C4 C 0.9460(9) 0.7093(9) 0.6023(8) 0.047(3) Uani 1 d . . .
H4 H 0.8898 0.7295 0.6308 0.057 Uiso 1 calc . . R
C5 C 1.0565(11) 0.7489(9) 0.6587(9) 0.057(3) Uani 1 d . . .
H5 H 1.0754 0.7988 0.7233 0.068 Uiso 1 calc . . R
C6 C 1.1376(10) 0.7117(8) 0.6155(8) 0.048(3) Uani 1 d . . .
H6 H 1.2114 0.7328 0.6525 0.057 Uiso 1 calc . . R
C7 C 1.1084(8) 0.6417(9) 0.5150(8) 0.041(3) Uani 1 d . . .
C8 C 0.9981(9) 0.6045(9) 0.4575(8) 0.043(3) Uani 1 d . . .
C9 C 1.2014(9) 0.6150(9) 0.4767(8) 0.045(3) Uani 1 d . . .
H9 H 1.2710 0.6401 0.5218 0.054 Uiso 1 calc . . R
C10 C 1.3162(9) 0.5167(10) 0.2851(9) 0.056(3) Uani 1 d . . .
H10A H 1.3835 0.5567 0.2779 0.067 Uiso 1 calc . . R
H10B H 1.2523 0.5226 0.2430 0.067 Uiso 1 calc . . R
C11 C 1.3157(9) 0.3986(10) 0.2550(9) 0.057(3) Uani 1 d . . .
H11A H 1.3181 0.3687 0.1879 0.068 Uiso 1 calc . . R
H11B H 1.3830 0.3940 0.2939 0.068 Uiso 1 calc . . R
C12 C 1.0702(9) 0.2479(9) 0.1364(8) 0.043(3) Uani 1 d . . .
H12 H 1.1111 0.1958 0.1207 0.051 Uiso 1 calc . . R
C13 C 0.9582(8) 0.2201(8) 0.0728(8) 0.039(2) Uani 1 d . . .
C14 C 0.8795(8) 0.2749(8) 0.1081(8) 0.037(2) Uani 1 d . . .
C15 C 0.7604(8) 0.2287(7) 0.0526(8) 0.034(2) Uani 1 d . . .
C16 C 0.7300(7) 0.1387(7) -0.0371(7) 0.029(2) Uani 1 d . . .
C17 C 0.8113(8) 0.0934(8) -0.0763(8) 0.040(3) Uani 1 d . . .
C18 C 0.7880(9) 0.0056(9) -0.1695(9) 0.054(3) Uani 1 d . . .
H18 H 0.7133 -0.0262 -0.2049 0.064 Uiso 1 calc . . R
C19 C 0.8654(9) -0.0348(9) -0.2104(9) 0.057(3) Uani 1 d . . .
H19 H 0.8444 -0.0886 -0.2737 0.069 Uiso 1 calc . . R
C20 C 0.9789(10) 0.0052(9) -0.1562(10) 0.061(4) Uani 1 d . . .
H20 H 1.0332 -0.0245 -0.1820 0.073 Uiso 1 calc . . R
C21 C 1.0076(8) 0.0884(8) -0.0653(8) 0.036(2) Uani 1 d . . .
H21 H 1.0828 0.1171 -0.0310 0.043 Uiso 1 calc . . R
C22 C 0.9270(8) 0.1327(7) -0.0211(8) 0.035(2) Uani 1 d . . .
C23 C 0.6154(8) 0.0982(8) -0.0916(8) 0.039(2) Uani 1 d . . .
H23 H 0.6004 0.0442 -0.1542 0.047 Uiso 1 calc . . R
C24 C 0.3508(9) 0.0027(9) -0.1328(10) 0.063(4) Uani 1 d . . .
H24A H 0.3833 -0.0524 -0.1197 0.075 Uiso 1 calc . . R
H24B H 0.2898 -0.0361 -0.1917 0.075 Uiso 1 calc . . R
C25 C 0.3035(8) 0.0583(8) -0.0510(8) 0.043(3) Uani 1 d . . .
H25A H 0.2394 0.0060 -0.0516 0.052 Uiso 1 calc . . R
H25B H 0.3594 0.0829 0.0103 0.052 Uiso 1 calc . . R
C26 C 0.3180(8) 0.3338(8) -0.0005(8) 0.039(2) Uani 1 d . . .
H26 H 0.2440 0.3181 -0.0354 0.047 Uiso 1 calc . . R
C27 C 0.3742(8) 0.4454(7) 0.0491(7) 0.033(2) Uani 1 d . . .
C28 C 0.4899(8) 0.4866(8) 0.1082(8) 0.040(3) Uani 1 d . . .
C29 C 0.5337(8) 0.6033(8) 0.1572(8) 0.036(2) Uani 1 d . . .
C30 C 0.4676(9) 0.6726(8) 0.1535(9) 0.046(3) Uani 1 d . . .
H30 H 0.4978 0.7487 0.1876 0.055 Uiso 1 calc . . R
C31 C 0.3578(10) 0.6329(10) 0.1006(10) 0.058(3) Uani 1 d . . .
H31 H 0.3139 0.6818 0.1007 0.069 Uiso 1 calc . . R
C32 C 0.3136(9) 0.5255(8) 0.0497(9) 0.045(3) Uani 1 d . . .
H32 H 0.2396 0.5011 0.0125 0.054 Uiso 1 calc . . R
C33 C 0.8112(13) 0.7788(13) 0.2968(14) 0.109(6) Uani 1 d . . .
H33A H 0.8433 0.7361 0.2488 0.163 Uiso 1 calc . . GR
H33B H 0.8247 0.7601 0.3516 0.163 Uiso 1 calc . . GR
H33C H 0.8449 0.8562 0.3171 0.163 Uiso 1 calc . . GR
C34 C 0.6988(10) 0.7561(10) 0.2582(10) 0.064(4) Uani 1 d . . .
H34A H 0.6854 0.7879 0.2113 0.076 Uiso 1 calc . . R
H34B H 0.6648 0.7901 0.3093 0.076 Uiso 1 calc . . R
C35 C 0.9974(10) 0.5900(11) 0.1546(9) 0.055(3) Uani 1 d . . .
C36 C 1.0278(12) 0.6560(14) 0.0957(14) 0.102(6) Uani 1 d . . .
H36A H 1.0372 0.7333 0.1332 0.152 Uiso 1 calc . . GR
H36B H 0.9690 0.6308 0.0370 0.152 Uiso 1 calc . . GR
H36C H 1.0963 0.6451 0.0799 0.152 Uiso 1 calc . . GR
C37 C 0.5391(9) 0.2542(9) 0.2472(9) 0.043(3) Uani 1 d . . .
C38 C 0.4979(12) 0.2115(11) 0.3169(10) 0.078(4) Uani 1 d . . .
H38A H 0.4181 0.1987 0.3034 0.118 Uiso 1 calc . . GR
H38B H 0.5322 0.2654 0.3823 0.118 Uiso 1 calc . . GR
H38C H 0.5173 0.1435 0.3093 0.118 Uiso 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
Ba1 Zn2 3.6608(14) . ?
Ba1 Zn1 3.6385(13) . ?
Ba1 O1 2.848(8) . ?
Ba1 O2 2.706(6) . ?
Ba1 O5 2.666(6) . ?
Ba1 O6 2.685(7) . ?
Ba1 O9 2.720(7) . ?
Ba1 O10 2.854(7) . ?
Ba1 O11 2.717(7) . ?
Ba1 O13 2.726(7) . ?
Zn2 O6 2.029(6) . ?
Zn2 O9 1.991(6) . ?
Zn2 O14 2.005(8) . ?
Zn2 N3 2.108(9) . ?
Zn2 N4 2.148(8) . ?
Zn1 O2 2.007(7) . ?
Zn1 O5 2.026(6) . ?
Zn1 O12 1.960(7) . ?
Zn1 N1 2.134(9) . ?
Zn1 N2 2.124(9) . ?
O1 C2 1.414(14) . ?
O1 C3 1.430(13) . ?
O2 C8 1.308(13) . ?
O3 N1 1.430(10) . ?
O3 C10 1.424(14) . ?
O4 N2 1.443(10) . ?
O4 C11 1.441(13) . ?
O5 C14 1.310(12) . ?
O6 C15 1.296(11) . ?
O7 N3 1.452(10) . ?
O7 C24 1.416(13) . ?
O8 N4 1.397(10) . ?
O8 C25 1.447(11) . ?
O9 C28 1.316(11) . ?
O10 C29 1.404(12) . ?
O10 C34 1.461(13) . ?
O11 C35 1.210(12) . ?
O12 C35 1.274(13) . ?
O13 C37 1.257(12) . ?
O14 C37 1.244(13) . ?
N1 C9 1.267(14) . ?
N2 C12 1.262(13) . ?
N3 C23 1.285(12) . ?
N4 C26 1.287(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.349(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.371(16) . ?
C3 C8 1.411(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.422(15) . ?
C7 C8 1.395(14) . ?
C7 C9 1.449(14) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.481(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.458(14) . ?
C13 C14 1.408(13) . ?
C13 C22 1.419(15) . ?
C14 C15 1.478(13) . ?
C15 C16 1.393(14) . ?
C16 C17 1.401(13) . ?
C16 C23 1.426(13) . ?
C17 C18 1.423(15) . ?
C17 C22 1.439(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.413(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.422(13) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.500(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.390(13) . ?
C27 C28 1.457(13) . ?
C27 C32 1.423(13) . ?
C28 C29 1.420(13) . ?
C29 C30 1.363(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.319(15) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.364(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.537(15) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.519(16) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
Zn1 Ba1 Zn2 124.53(3) . . ?
O1 Ba1 Zn2 132.60(15) . . ?
O1 Ba1 Zn1 89.58(14) . . ?
O1 Ba1 O10 89.1(2) . . ?
O2 Ba1 Zn2 147.42(14) . . ?
O2 Ba1 Zn1 32.90(15) . . ?
O2 Ba1 O1 56.7(2) . . ?
O2 Ba1 O9 179.3(2) . . ?
O2 Ba1 O10 123.6(2) . . ?
O2 Ba1 O11 75.1(2) . . ?
O2 Ba1 O13 108.1(2) . . ?
O5 Ba1 Zn2 91.58(14) . . ?
O5 Ba1 Zn1 33.16(14) . . ?
O5 Ba1 O1 113.4(2) . . ?
O5 Ba1 O2 61.1(2) . . ?
O5 Ba1 O6 58.82(19) . . ?
O5 Ba1 O9 119.0(2) . . ?
O5 Ba1 O10 147.7(2) . . ?
O5 Ba1 O11 69.2(2) . . ?
O5 Ba1 O13 99.5(2) . . ?
O6 Ba1 Zn2 32.96(13) . . ?
O6 Ba1 Zn1 91.59(13) . . ?
O6 Ba1 O1 145.8(2) . . ?
O6 Ba1 O2 118.29(19) . . ?
O6 Ba1 O9 61.7(2) . . ?
O6 Ba1 O10 114.4(2) . . ?
O6 Ba1 O11 95.8(2) . . ?
O6 Ba1 O13 70.1(2) . . ?
O9 Ba1 Zn2 32.29(13) . . ?
O9 Ba1 Zn1 147.48(17) . . ?
O9 Ba1 O1 122.9(2) . . ?
O9 Ba1 O10 56.8(2) . . ?
O9 Ba1 O13 71.3(2) . . ?
O10 Ba1 Zn2 89.02(15) . . ?
O10 Ba1 Zn1 132.35(15) . . ?
O11 Ba1 Zn2 113.55(18) . . ?
O11 Ba1 Zn1 56.06(15) . . ?
O11 Ba1 O1 112.9(2) . . ?
O11 Ba1 O9 105.6(2) . . ?
O11 Ba1 O10 81.0(2) . . ?
O11 Ba1 O13 165.4(3) . . ?
O13 Ba1 Zn2 56.09(17) . . ?
O13 Ba1 Zn1 119.07(17) . . ?
O13 Ba1 O1 79.6(2) . . ?
O13 Ba1 O10 107.5(2) . . ?
O6 Zn2 Ba1 46.05(19) . . ?
O6 Zn2 N3 82.3(3) . . ?
O6 Zn2 N4 163.7(3) . . ?
O9 Zn2 Ba1 46.85(19) . . ?
O9 Zn2 O6 87.1(3) . . ?
O9 Zn2 O14 109.0(3) . . ?
O9 Zn2 N3 139.5(3) . . ?
O9 Zn2 N4 87.3(3) . . ?
O14 Zn2 Ba1 91.7(2) . . ?
O14 Zn2 O6 99.4(3) . . ?
O14 Zn2 N3 111.3(3) . . ?
O14 Zn2 N4 96.9(3) . . ?
N3 Zn2 Ba1 126.9(2) . . ?
N3 Zn2 N4 92.1(3) . . ?
N4 Zn2 Ba1 133.3(2) . . ?
O2 Zn1 Ba1 47.08(19) . . ?
O2 Zn1 O5 85.2(3) . . ?
O2 Zn1 N1 87.1(3) . . ?
O2 Zn1 N2 144.2(3) . . ?
O5 Zn1 Ba1 46.02(18) . . ?
O5 Zn1 N1 158.7(3) . . ?
O5 Zn1 N2 81.8(3) . . ?
O12 Zn1 Ba1 92.5(2) . . ?
O12 Zn1 O2 112.3(3) . . ?
O12 Zn1 O5 101.5(3) . . ?
O12 Zn1 N1 99.8(4) . . ?
O12 Zn1 N2 103.0(3) . . ?
N1 Zn1 Ba1 133.4(3) . . ?
N2 Zn1 Ba1 127.7(2) . . ?
N2 Zn1 N1 93.1(3) . . ?
C2 O1 Ba1 122.5(7) . . ?
C2 O1 C3 116.3(10) . . ?
C3 O1 Ba1 121.1(6) . . ?
Zn1 O2 Ba1 100.0(3) . . ?
C8 O2 Ba1 128.3(6) . . ?
C8 O2 Zn1 131.3(6) . . ?
C10 O3 N1 111.6(8) . . ?
C11 O4 N2 112.1(7) . . ?
Zn1 O5 Ba1 100.8(3) . . ?
C14 O5 Ba1 122.4(6) . . ?
C14 O5 Zn1 131.2(6) . . ?
Zn2 O6 Ba1 101.0(2) . . ?
C15 O6 Ba1 123.5(6) . . ?
C15 O6 Zn2 134.9(6) . . ?
C24 O7 N3 110.1(8) . . ?
N4 O8 C25 110.2(7) . . ?
Zn2 O9 Ba1 100.9(3) . . ?
C28 O9 Ba1 126.6(6) . . ?
C28 O9 Zn2 132.1(6) . . ?
C29 O10 Ba1 121.5(5) . . ?
C29 O10 C34 116.7(8) . . ?
C34 O10 Ba1 121.6(6) . . ?
C35 O11 Ba1 143.4(7) . . ?
C35 O12 Zn1 120.8(7) . . ?
C37 O13 Ba1 144.1(8) . . ?
C37 O14 Zn2 122.1(7) . . ?
O3 N1 Zn1 125.6(7) . . ?
C9 N1 Zn1 125.3(7) . . ?
C9 N1 O3 109.0(9) . . ?
O4 N2 Zn1 119.4(6) . . ?
C12 N2 Zn1 129.3(7) . . ?
C12 N2 O4 110.8(8) . . ?
O7 N3 Zn2 119.9(5) . . ?
C23 N3 Zn2 129.4(7) . . ?
C23 N3 O7 108.8(9) . . ?
O8 N4 Zn2 125.3(5) . . ?
C26 N4 Zn2 125.1(6) . . ?
C26 N4 O8 109.6(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 H2A 108.6 . . ?
O1 C2 H2B 108.6 . . ?
C1 C2 O1 114.6(13) . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 O1 123.3(10) . . ?
C4 C3 C8 122.7(10) . . ?
C8 C3 O1 114.0(10) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(11) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(11) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(11) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C9 115.3(9) . . ?
C8 C7 C6 121.8(10) . . ?
C8 C7 C9 122.9(10) . . ?
O2 C8 C3 119.4(10) . . ?
O2 C8 C7 125.0(10) . . ?
C7 C8 C3 115.6(10) . . ?
N1 C9 C7 128.0(10) . . ?
N1 C9 H9 116.0 . . ?
C7 C9 H9 116.0 . . ?
O3 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
O3 C10 C11 111.7(10) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
O4 C11 C10 114.2(9) . . ?
O4 C11 H11A 108.7 . . ?
O4 C11 H11B 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 H12 117.3 . . ?
N2 C12 C13 125.4(10) . . ?
C13 C12 H12 117.3 . . ?
C14 C13 C12 119.4(10) . . ?
C14 C13 C22 120.6(9) . . ?
C22 C13 C12 119.8(9) . . ?
O5 C14 C13 123.8(9) . . ?
O5 C14 C15 117.4(8) . . ?
C13 C14 C15 118.7(9) . . ?
O6 C15 C14 114.9(9) . . ?
O6 C15 C16 125.6(9) . . ?
C16 C15 C14 119.5(8) . . ?
C15 C16 C17 120.8(8) . . ?
C15 C16 C23 118.7(8) . . ?
C17 C16 C23 120.3(9) . . ?
C16 C17 C18 124.3(9) . . ?
C16 C17 C22 120.6(10) . . ?
C18 C17 C22 115.1(9) . . ?
C17 C18 H18 117.4 . . ?
C19 C18 C17 125.1(10) . . ?
C19 C18 H18 117.4 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(11) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(10) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.6(10) . . ?
C22 C21 H21 118.7 . . ?
C13 C22 C17 119.1(9) . . ?
C13 C22 C21 121.9(9) . . ?
C21 C22 C17 118.8(9) . . ?
N3 C23 C16 128.5(10) . . ?
N3 C23 H23 115.7 . . ?
C16 C23 H23 115.7 . . ?
O7 C24 H24A 108.5 . . ?
O7 C24 H24B 108.5 . . ?
O7 C24 C25 115.1(8) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
O8 C25 C24 110.0(9) . . ?
O8 C25 H25A 109.7 . . ?
O8 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N4 C26 H26 115.8 . . ?
N4 C26 C27 128.4(9) . . ?
C27 C26 H26 115.8 . . ?
C26 C27 C28 124.0(8) . . ?
C26 C27 C32 118.8(9) . . ?
C32 C27 C28 117.0(8) . . ?
O9 C28 C27 122.9(9) . . ?
O9 C28 C29 120.1(9) . . ?
C29 C28 C27 117.0(8) . . ?
O10 C29 C28 113.8(8) . . ?
C30 C29 O10 125.2(9) . . ?
C30 C29 C28 120.9(9) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(10) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(10) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 118.5 . . ?
C31 C32 C27 123.0(10) . . ?
C31 C32 H32 118.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O10 C34 H34A 109.3 . . ?
O10 C34 H34B 109.3 . . ?
C33 C34 O10 111.7(11) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
O11 C35 O12 127.2(10) . . ?
O11 C35 C36 117.1(11) . . ?
O12 C35 C36 115.7(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 C38 117.2(11) . . ?
O14 C37 O13 125.3(11) . . ?
O14 C37 C38 117.6(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Ba1 Zn2 O6 C15 -170.7(10) . . . . ?
Ba1 Zn2 O9 C28 -172.5(11) . . . . ?
Ba1 Zn2 O14 C37 8.4(8) . . . . ?
Ba1 Zn2 N3 O7 -152.6(5) . . . . ?
Ba1 Zn2 N3 C23 9.9(10) . . . . ?
Ba1 Zn2 N4 O8 -168.3(6) . . . . ?
Ba1 Zn2 N4 C26 14.5(10) . . . . ?
Ba1 Zn1 O2 C8 -173.1(10) . . . . ?
Ba1 Zn1 O5 C14 153.1(10) . . . . ?
Ba1 Zn1 O12 C35 1.6(10) . . . . ?
Ba1 Zn1 N1 O3 -166.3(6) . . . . ?
Ba1 Zn1 N1 C9 15.7(12) . . . . ?
Ba1 Zn1 N2 O4 -148.3(5) . . . . ?
Ba1 Zn1 N2 C12 23.1(11) . . . . ?
Ba1 O1 C2 C1 1.0(18) . . . . ?
Ba1 O1 C3 C4 172.9(8) . . . . ?
Ba1 O1 C3 C8 -5.7(12) . . . . ?
Ba1 O2 C8 C3 7.2(14) . . . . ?
Ba1 O2 C8 C7 -172.3(7) . . . . ?
Ba1 O5 C14 C13 169.9(7) . . . . ?
Ba1 O5 C14 C15 -13.5(11) . . . . ?
Ba1 O6 C15 C14 14.5(11) . . . . ?
Ba1 O6 C15 C16 -163.4(7) . . . . ?
Ba1 O9 C28 C27 -171.6(7) . . . . ?
Ba1 O9 C28 C29 9.3(14) . . . . ?
Ba1 O10 C29 C28 -9.0(12) . . . . ?
Ba1 O10 C29 C30 168.2(8) . . . . ?
Ba1 O10 C34 C33 13.7(16) . . . . ?
Ba1 O11 C35 O12 2(3) . . . . ?
Ba1 O11 C35 C36 -178.8(11) . . . . ?
Ba1 O13 C37 O14 -2.2(19) . . . . ?
Ba1 O13 C37 C38 177.6(9) . . . . ?
Zn2 Ba1 Zn1 O2 -145.0(3) . . . . ?
Zn2 Ba1 Zn1 O5 -7.3(3) . . . . ?
Zn2 Ba1 Zn1 O12 96.4(3) . . . . ?
Zn2 Ba1 Zn1 N1 -157.6(4) . . . . ?
Zn2 Ba1 Zn1 N2 -12.1(3) . . . . ?
Zn2 Ba1 O1 C2 -36.7(10) . . . . ?
Zn2 Ba1 O1 C3 146.0(6) . . . . ?
Zn2 Ba1 O2 Zn1 61.3(4) . . . . ?
Zn2 Ba1 O2 C8 -125.4(7) . . . . ?
Zn2 Ba1 O5 Zn1 174.0(2) . . . . ?
Zn2 Ba1 O5 C14 17.8(7) . . . . ?
Zn2 Ba1 O6 C15 172.1(9) . . . . ?
Zn2 Ba1 O9 C28 173.0(10) . . . . ?
Zn2 Ba1 O10 C29 10.5(7) . . . . ?
Zn2 Ba1 O10 C34 -174.9(8) . . . . ?
Zn2 Ba1 O11 C35 -117.1(15) . . . . ?
Zn2 Ba1 O13 C37 6.1(11) . . . . ?
Zn2 O6 C15 C14 -176.4(6) . . . . ?
Zn2 O6 C15 C16 5.6(15) . . . . ?
Zn2 O9 C28 C27 -0.8(16) . . . . ?
Zn2 O9 C28 C29 -179.9(7) . . . . ?
Zn2 O14 C37 O13 -7.2(15) . . . . ?
Zn2 O14 C37 C38 173.0(8) . . . . ?
Zn2 N3 C23 C16 8.2(15) . . . . ?
Zn2 N4 C26 C27 -4.1(16) . . . . ?
Zn1 Ba1 Zn2 O6 -2.0(3) . . . . ?
Zn1 Ba1 Zn2 O9 -145.8(3) . . . . ?
Zn1 Ba1 Zn2 O14 99.5(2) . . . . ?
Zn1 Ba1 Zn2 N3 -18.9(3) . . . . ?
Zn1 Ba1 Zn2 N4 -159.4(3) . . . . ?
Zn1 Ba1 O1 C2 -176.4(9) . . . . ?
Zn1 Ba1 O1 C3 6.3(7) . . . . ?
Zn1 Ba1 O2 C8 173.4(9) . . . . ?
Zn1 Ba1 O5 C14 -156.2(9) . . . . ?
Zn1 Ba1 O6 Zn2 178.4(2) . . . . ?
Zn1 Ba1 O6 C15 -9.5(7) . . . . ?
Zn1 Ba1 O9 Zn2 59.5(4) . . . . ?
Zn1 Ba1 O9 C28 -127.5(7) . . . . ?
Zn1 Ba1 O10 C29 149.2(6) . . . . ?
Zn1 Ba1 O10 C34 -36.2(9) . . . . ?
Zn1 Ba1 O11 C35 -0.2(14) . . . . ?
Zn1 Ba1 O13 C37 -108.0(11) . . . . ?
Zn1 O2 C8 C3 178.5(7) . . . . ?
Zn1 O2 C8 C7 -1.0(16) . . . . ?
Zn1 O5 C14 C13 21.7(14) . . . . ?
Zn1 O5 C14 C15 -161.7(6) . . . . ?
Zn1 O12 C35 O11 -2(2) . . . . ?
Zn1 O12 C35 C36 178.2(10) . . . . ?
Zn1 N1 C9 C7 -8.4(17) . . . . ?
Zn1 N2 C12 C13 0.1(16) . . . . ?
O1 Ba1 Zn2 O6 -130.3(3) . . . . ?
O1 Ba1 Zn2 O9 85.8(4) . . . . ?
O1 Ba1 Zn2 O14 -28.9(3) . . . . ?
O1 Ba1 Zn2 N3 -147.3(4) . . . . ?
O1 Ba1 Zn2 N4 72.2(4) . . . . ?
O1 Ba1 Zn1 O2 -0.3(3) . . . . ?
O1 Ba1 Zn1 O5 137.5(3) . . . . ?
O1 Ba1 Zn1 O12 -118.9(3) . . . . ?
O1 Ba1 Zn1 N1 -12.9(4) . . . . ?
O1 Ba1 Zn1 N2 132.6(3) . . . . ?
O1 Ba1 O2 Zn1 179.7(4) . . . . ?
O1 Ba1 O2 C8 -7.0(7) . . . . ?
O1 Ba1 O5 Zn1 -47.4(3) . . . . ?
O1 Ba1 O5 C14 156.4(7) . . . . ?
O1 Ba1 O6 Zn2 86.8(4) . . . . ?
O1 Ba1 O6 C15 -101.1(8) . . . . ?
O1 Ba1 O9 Zn2 -119.0(3) . . . . ?
O1 Ba1 O9 C28 54.1(9) . . . . ?
O1 Ba1 O10 C29 -122.2(7) . . . . ?
O1 Ba1 O10 C34 52.5(9) . . . . ?
O1 Ba1 O11 C35 72.7(15) . . . . ?
O1 Ba1 O13 C37 168.4(12) . . . . ?
O1 C3 C4 C5 -177.0(10) . . . . ?
O1 C3 C8 O2 -0.4(15) . . . . ?
O1 C3 C8 C7 179.1(9) . . . . ?
O2 Ba1 Zn2 O6 -37.3(4) . . . . ?
O2 Ba1 Zn2 O9 178.9(4) . . . . ?
O2 Ba1 Zn2 O14 64.1(4) . . . . ?
O2 Ba1 Zn2 N3 -54.2(4) . . . . ?
O2 Ba1 Zn2 N4 165.3(4) . . . . ?
O2 Ba1 Zn1 O5 137.7(4) . . . . ?
O2 Ba1 Zn1 O12 -118.6(4) . . . . ?
O2 Ba1 Zn1 N1 -12.6(4) . . . . ?
O2 Ba1 Zn1 N2 132.9(4) . . . . ?
O2 Ba1 O1 C2 -176.6(10) . . . . ?
O2 Ba1 O1 C3 6.1(7) . . . . ?
O2 Ba1 O5 Zn1 -24.7(2) . . . . ?
O2 Ba1 O5 C14 179.2(8) . . . . ?
O2 Ba1 O6 Zn2 158.3(2) . . . . ?
O2 Ba1 O6 C15 -29.6(8) . . . . ?
O2 Ba1 O10 C29 -170.2(7) . . . . ?
O2 Ba1 O10 C34 4.5(9) . . . . ?
O2 Ba1 O11 C35 29.5(15) . . . . ?
O2 Ba1 O13 C37 -142.0(11) . . . . ?
O2 Zn1 O5 Ba1 29.6(3) . . . . ?
O2 Zn1 O5 C14 -177.3(8) . . . . ?
O2 Zn1 O12 C35 -42.5(11) . . . . ?
O2 Zn1 N1 O3 -175.5(8) . . . . ?
O2 Zn1 N1 C9 6.5(10) . . . . ?
O2 Zn1 N2 O4 -81.9(8) . . . . ?
O2 Zn1 N2 C12 89.5(11) . . . . ?
O3 N1 C9 C7 173.3(10) . . . . ?
O3 C10 C11 O4 58.0(13) . . . . ?
O4 N2 C12 C13 172.1(9) . . . . ?
O5 Ba1 Zn2 O6 -5.9(3) . . . . ?
O5 Ba1 Zn2 O9 -149.8(3) . . . . ?
O5 Ba1 Zn2 O14 95.5(3) . . . . ?
O5 Ba1 Zn2 N3 -22.9(3) . . . . ?
O5 Ba1 Zn2 N4 -163.4(3) . . . . ?
O5 Ba1 Zn1 O2 -137.7(4) . . . . ?
O5 Ba1 Zn1 O12 103.7(4) . . . . ?
O5 Ba1 Zn1 N1 -150.3(5) . . . . ?
O5 Ba1 Zn1 N2 -4.8(4) . . . . ?
O5 Ba1 O1 C2 -152.7(9) . . . . ?
O5 Ba1 O1 C3 30.0(8) . . . . ?
O5 Ba1 O2 Zn1 24.8(2) . . . . ?
O5 Ba1 O2 C8 -161.8(9) . . . . ?
O5 Ba1 O6 Zn2 173.0(4) . . . . ?
O5 Ba1 O6 C15 -14.9(7) . . . . ?
O5 Ba1 O9 Zn2 35.1(4) . . . . ?
O5 Ba1 O9 C28 -151.8(8) . . . . ?
O5 Ba1 O10 C29 101.9(7) . . . . ?
O5 Ba1 O10 C34 -83.5(9) . . . . ?
O5 Ba1 O11 C35 -34.8(15) . . . . ?
O5 Ba1 O13 C37 -79.4(12) . . . . ?
O5 Zn1 O2 Ba1 -29.0(3) . . . . ?
O5 Zn1 O2 C8 157.9(9) . . . . ?
O5 Zn1 O12 C35 47.1(10) . . . . ?
O5 Zn1 N1 O3 115.5(10) . . . . ?
O5 Zn1 N1 C9 -62.5(14) . . . . ?
O5 Zn1 N2 O4 -151.8(7) . . . . ?
O5 Zn1 N2 C12 19.6(9) . . . . ?
O5 C14 C15 O6 -0.6(13) . . . . ?
O5 C14 C15 C16 177.4(8) . . . . ?
O6 Ba1 Zn2 O9 -143.8(4) . . . . ?
O6 Ba1 Zn2 O14 101.4(4) . . . . ?
O6 Ba1 Zn2 N3 -17.0(4) . . . . ?
O6 Ba1 Zn2 N4 -157.4(4) . . . . ?
O6 Ba1 Zn1 O2 -146.1(3) . . . . ?
O6 Ba1 Zn1 O5 -8.4(3) . . . . ?
O6 Ba1 Zn1 O12 95.3(3) . . . . ?
O6 Ba1 Zn1 N1 -158.7(4) . . . . ?
O6 Ba1 Zn1 N2 -13.2(3) . . . . ?
O6 Ba1 O1 C2 -84.2(10) . . . . ?
O6 Ba1 O1 C3 98.5(7) . . . . ?
O6 Ba1 O2 Zn1 39.3(3) . . . . ?
O6 Ba1 O2 C8 -147.4(8) . . . . ?
O6 Ba1 O5 Zn1 170.2(4) . . . . ?
O6 Ba1 O5 C14 14.0(7) . . . . ?
O6 Ba1 O9 Zn2 21.4(3) . . . . ?
O6 Ba1 O9 C28 -165.6(9) . . . . ?
O6 Ba1 O10 C29 32.2(8) . . . . ?
O6 Ba1 O10 C34 -153.2(8) . . . . ?
O6 Ba1 O11 C35 -88.3(15) . . . . ?
O6 Ba1 O13 C37 -27.6(11) . . . . ?
O6 Zn2 O9 Ba1 -25.2(3) . . . . ?
O6 Zn2 O9 C28 162.4(10) . . . . ?
O6 Zn2 O14 C37 54.0(8) . . . . ?
O6 Zn2 N3 O7 -164.8(7) . . . . ?
O6 Zn2 N3 C23 -2.4(9) . . . . ?
O6 Zn2 N4 O8 111.6(11) . . . . ?
O6 Zn2 N4 C26 -65.6(15) . . . . ?
O6 C15 C16 C17 176.2(9) . . . . ?
O6 C15 C16 C23 0.5(14) . . . . ?
O7 N3 C23 C16 172.2(9) . . . . ?
O7 C24 C25 O8 49.5(13) . . . . ?
O8 N4 C26 C27 178.3(10) . . . . ?
O9 Ba1 Zn2 O6 143.8(4) . . . . ?
O9 Ba1 Zn2 O14 -114.7(4) . . . . ?
O9 Ba1 Zn2 N3 126.9(4) . . . . ?
O9 Ba1 Zn2 N4 -13.6(4) . . . . ?
O9 Ba1 Zn1 O2 -179.0(4) . . . . ?
O9 Ba1 Zn1 O5 -41.2(4) . . . . ?
O9 Ba1 Zn1 O12 62.5(4) . . . . ?
O9 Ba1 Zn1 N1 168.4(4) . . . . ?
O9 Ba1 Zn1 N2 -46.1(4) . . . . ?
O9 Ba1 O1 C2 2.7(10) . . . . ?
O9 Ba1 O1 C3 -174.6(7) . . . . ?
O9 Ba1 O5 Zn1 156.1(2) . . . . ?
O9 Ba1 O5 C14 -0.1(8) . . . . ?
O9 Ba1 O6 Zn2 -21.0(2) . . . . ?
O9 Ba1 O6 C15 151.1(8) . . . . ?
O9 Ba1 O10 C29 9.1(7) . . . . ?
O9 Ba1 O10 C34 -176.3(9) . . . . ?
O9 Ba1 O11 C35 -150.4(15) . . . . ?
O9 Ba1 O13 C37 38.2(11) . . . . ?
O9 Zn2 O6 Ba1 25.5(3) . . . . ?
O9 Zn2 O6 C15 -145.2(9) . . . . ?
O9 Zn2 O14 C37 -36.1(9) . . . . ?
O9 Zn2 N3 O7 -88.6(7) . . . . ?
O9 Zn2 N3 C23 73.9(10) . . . . ?
O9 Zn2 N4 O8 -178.2(8) . . . . ?
O9 Zn2 N4 C26 4.6(9) . . . . ?
O9 C28 C29 O10 0.4(14) . . . . ?
O9 C28 C29 C30 -176.9(10) . . . . ?
O10 Ba1 Zn2 O6 141.7(3) . . . . ?
O10 Ba1 Zn2 O9 -2.1(4) . . . . ?
O10 Ba1 Zn2 O14 -116.8(3) . . . . ?
O10 Ba1 Zn2 N3 124.8(3) . . . . ?
O10 Ba1 Zn2 N4 -15.7(4) . . . . ?
O10 Ba1 Zn1 O2 88.2(3) . . . . ?
O10 Ba1 Zn1 O5 -134.1(4) . . . . ?
O10 Ba1 Zn1 O12 -30.4(4) . . . . ?
O10 Ba1 Zn1 N1 75.6(4) . . . . ?
O10 Ba1 Zn1 N2 -138.9(4) . . . . ?
O10 Ba1 O1 C2 51.2(9) . . . . ?
O10 Ba1 O1 C3 -126.1(7) . . . . ?
O10 Ba1 O2 Zn1 -117.6(3) . . . . ?
O10 Ba1 O2 C8 55.8(9) . . . . ?
O10 Ba1 O5 Zn1 83.3(4) . . . . ?
O10 Ba1 O5 C14 -72.9(8) . . . . ?
O10 Ba1 O6 Zn2 -42.8(3) . . . . ?
O10 Ba1 O6 C15 129.3(7) . . . . ?
O10 Ba1 O9 Zn2 177.5(4) . . . . ?
O10 Ba1 O9 C28 -9.5(7) . . . . ?
O10 Ba1 O11 C35 157.9(15) . . . . ?
O10 Ba1 O13 C37 82.6(12) . . . . ?
O10 C29 C30 C31 -178.6(11) . . . . ?
O11 Ba1 Zn2 O6 62.0(3) . . . . ?
O11 Ba1 Zn2 O9 -81.9(4) . . . . ?
O11 Ba1 Zn2 O14 163.4(3) . . . . ?
O11 Ba1 Zn2 N3 45.0(3) . . . . ?
O11 Ba1 Zn2 N4 -95.5(4) . . . . ?
O11 Ba1 Zn1 O2 118.0(3) . . . . ?
O11 Ba1 Zn1 O5 -104.3(4) . . . . ?
O11 Ba1 Zn1 O12 -0.6(3) . . . . ?
O11 Ba1 Zn1 N1 105.4(4) . . . . ?
O11 Ba1 Zn1 N2 -109.1(4) . . . . ?
O11 Ba1 O1 C2 131.1(9) . . . . ?
O11 Ba1 O1 C3 -46.2(7) . . . . ?
O11 Ba1 O2 Zn1 -49.3(3) . . . . ?
O11 Ba1 O2 C8 124.1(8) . . . . ?
O11 Ba1 O5 Zn1 59.3(3) . . . . ?
O11 Ba1 O5 C14 -96.8(7) . . . . ?
O11 Ba1 O6 Zn2 -125.6(3) . . . . ?
O11 Ba1 O6 C15 46.5(7) . . . . ?
O11 Ba1 O9 Zn2 109.6(3) . . . . ?
O11 Ba1 O9 C28 -77.4(8) . . . . ?
O11 Ba1 O10 C29 124.5(7) . . . . ?
O11 Ba1 O10 C34 -60.9(9) . . . . ?
O11 Ba1 O13 C37 -41.6(17) . . . . ?
O12 Zn1 O2 Ba1 71.5(3) . . . . ?
O12 Zn1 O2 C8 -101.6(9) . . . . ?
O12 Zn1 O5 Ba1 -82.2(3) . . . . ?
O12 Zn1 O5 C14 70.9(9) . . . . ?
O12 Zn1 N1 O3 -63.4(8) . . . . ?
O12 Zn1 N1 C9 118.6(10) . . . . ?
O12 Zn1 N2 O4 108.2(7) . . . . ?
O12 Zn1 N2 C12 -80.4(10) . . . . ?
O13 Ba1 Zn2 O6 -106.3(4) . . . . ?
O13 Ba1 Zn2 O9 109.8(4) . . . . ?
O13 Ba1 Zn2 O14 -4.9(3) . . . . ?
O13 Ba1 Zn2 N3 -123.3(4) . . . . ?
O13 Ba1 Zn2 N4 96.2(4) . . . . ?
O13 Ba1 Zn1 O2 -78.1(3) . . . . ?
O13 Ba1 Zn1 O5 59.6(3) . . . . ?
O13 Ba1 Zn1 O12 163.3(3) . . . . ?
O13 Ba1 Zn1 N1 -90.7(4) . . . . ?
O13 Ba1 Zn1 N2 54.8(3) . . . . ?
O13 Ba1 O1 C2 -56.7(9) . . . . ?
O13 Ba1 O1 C3 126.0(7) . . . . ?
O13 Ba1 O2 Zn1 115.9(3) . . . . ?
O13 Ba1 O2 C8 -70.8(8) . . . . ?
O13 Ba1 O5 Zn1 -130.1(3) . . . . ?
O13 Ba1 O5 C14 73.7(7) . . . . ?
O13 Ba1 O6 Zn2 57.9(3) . . . . ?
O13 Ba1 O6 C15 -130.0(8) . . . . ?
O13 Ba1 O9 Zn2 -55.5(3) . . . . ?
O13 Ba1 O9 C28 117.5(8) . . . . ?
O13 Ba1 O10 C29 -43.4(8) . . . . ?
O13 Ba1 O10 C34 131.3(8) . . . . ?
O13 Ba1 O11 C35 -75.1(19) . . . . ?
O14 Zn2 O6 Ba1 -83.2(3) . . . . ?
O14 Zn2 O6 C15 106.1(9) . . . . ?
O14 Zn2 O9 Ba1 73.7(3) . . . . ?
O14 Zn2 O9 C28 -98.7(10) . . . . ?
O14 Zn2 N3 O7 98.1(7) . . . . ?
O14 Zn2 N3 C23 -99.5(9) . . . . ?
O14 Zn2 N4 O8 -69.4(8) . . . . ?
O14 Zn2 N4 C26 113.4(9) . . . . ?
N1 Zn1 O2 Ba1 170.9(3) . . . . ?
N1 Zn1 O2 C8 -2.2(9) . . . . ?
N1 Zn1 O5 Ba1 99.0(8) . . . . ?
N1 Zn1 O5 C14 -108.0(11) . . . . ?
N1 Zn1 O12 C35 -133.3(10) . . . . ?
N1 Zn1 N2 O4 7.4(7) . . . . ?
N1 Zn1 N2 C12 178.8(10) . . . . ?
N1 O3 C10 C11 -93.8(11) . . . . ?
N2 Zn1 O2 Ba1 -97.9(5) . . . . ?
N2 Zn1 O2 C8 89.1(10) . . . . ?
N2 Zn1 O5 Ba1 176.2(3) . . . . ?
N2 Zn1 O5 C14 -30.8(8) . . . . ?
N2 Zn1 O12 C35 131.2(10) . . . . ?
N2 Zn1 N1 O3 40.4(8) . . . . ?
N2 Zn1 N1 C9 -137.6(10) . . . . ?
N2 O4 C11 C10 56.3(13) . . . . ?
N2 C12 C13 C14 -21.4(16) . . . . ?
N2 C12 C13 C22 163.4(10) . . . . ?
N3 Zn2 O6 Ba1 166.4(3) . . . . ?
N3 Zn2 O6 C15 -4.3(9) . . . . ?
N3 Zn2 O9 Ba1 -99.7(4) . . . . ?
N3 Zn2 O9 C28 87.8(10) . . . . ?
N3 Zn2 O14 C37 139.3(8) . . . . ?
N3 Zn2 N4 O8 42.3(7) . . . . ?
N3 Zn2 N4 C26 -134.9(9) . . . . ?
N3 O7 C24 C25 63.4(12) . . . . ?
N4 Zn2 O6 Ba1 95.7(10) . . . . ?
N4 Zn2 O6 C15 -74.9(14) . . . . ?
N4 Zn2 O9 Ba1 170.1(3) . . . . ?
N4 Zn2 O9 C28 -2.3(10) . . . . ?
N4 Zn2 O14 C37 -125.7(8) . . . . ?
N4 Zn2 N3 O7 -0.2(7) . . . . ?
N4 Zn2 N3 C23 162.3(9) . . . . ?
N4 O8 C25 C24 -95.5(9) . . . . ?
N4 C26 C27 C28 -0.5(18) . . . . ?
N4 C26 C27 C32 -174.9(11) . . . . ?
C2 O1 C3 C4 -4.6(16) . . . . ?
C2 O1 C3 C8 176.9(11) . . . . ?
C3 O1 C2 C1 178.5(12) . . . . ?
C3 C4 C5 C6 -4.0(17) . . . . ?
C4 C3 C8 O2 -179.0(10) . . . . ?
C4 C3 C8 C7 0.5(16) . . . . ?
C4 C5 C6 C7 4.4(16) . . . . ?
C5 C6 C7 C8 -2.5(16) . . . . ?
C5 C6 C7 C9 175.6(10) . . . . ?
C6 C7 C8 O2 179.5(10) . . . . ?
C6 C7 C8 C3 0.0(15) . . . . ?
C6 C7 C9 N1 -174.4(11) . . . . ?
C8 C3 C4 C5 1.5(18) . . . . ?
C8 C7 C9 N1 3.8(18) . . . . ?
C9 C7 C8 O2 1.5(17) . . . . ?
C9 C7 C8 C3 -178.0(10) . . . . ?
C10 O3 N1 Zn1 7.5(12) . . . . ?
C10 O3 N1 C9 -174.2(10) . . . . ?
C11 O4 N2 Zn1 -79.4(9) . . . . ?
C11 O4 N2 C12 107.7(10) . . . . ?
C12 C13 C14 O5 10.9(15) . . . . ?
C12 C13 C14 C15 -165.7(9) . . . . ?
C12 C13 C22 C17 169.2(9) . . . . ?
C12 C13 C22 C21 -15.6(14) . . . . ?
C13 C14 C15 O6 176.2(8) . . . . ?
C13 C14 C15 C16 -5.7(14) . . . . ?
C14 C13 C22 C17 -6.0(15) . . . . ?
C14 C13 C22 C21 169.2(9) . . . . ?
C14 C15 C16 C17 -1.7(13) . . . . ?
C14 C15 C16 C23 -177.3(8) . . . . ?
C15 C16 C17 C18 -176.4(10) . . . . ?
C15 C16 C17 C22 5.3(14) . . . . ?
C15 C16 C23 N3 -7.5(15) . . . . ?
C16 C17 C18 C19 176.2(11) . . . . ?
C16 C17 C22 C13 -1.5(14) . . . . ?
C16 C17 C22 C21 -176.9(9) . . . . ?
C17 C16 C23 N3 176.8(10) . . . . ?
C17 C18 C19 C20 5(2) . . . . ?
C18 C17 C22 C13 -180.0(10) . . . . ?
C18 C17 C22 C21 4.7(14) . . . . ?
C18 C19 C20 C21 -3.4(19) . . . . ?
C19 C20 C21 C22 3.1(17) . . . . ?
C20 C21 C22 C13 -179.1(11) . . . . ?
C20 C21 C22 C17 -3.9(15) . . . . ?
C22 C13 C14 O5 -173.9(9) . . . . ?
C22 C13 C14 C15 9.5(14) . . . . ?
C22 C17 C18 C19 -5.5(18) . . . . ?
C23 C16 C17 C18 -0.8(15) . . . . ?
C23 C16 C17 C22 -179.1(9) . . . . ?
C24 O7 N3 Zn2 -75.9(8) . . . . ?
C24 O7 N3 C23 118.4(9) . . . . ?
C25 O8 N4 Zn2 12.9(11) . . . . ?
C25 O8 N4 C26 -169.5(9) . . . . ?
C26 C27 C28 O9 3.2(16) . . . . ?
C26 C27 C28 C29 -177.6(10) . . . . ?
C26 C27 C32 C31 174.8(12) . . . . ?
C27 C28 C29 O10 -178.8(9) . . . . ?
C27 C28 C29 C30 4.0(15) . . . . ?
C28 C27 C32 C31 0.0(17) . . . . ?
C28 C29 C30 C31 -1.7(17) . . . . ?
C29 O10 C34 C33 -171.4(13) . . . . ?
C29 C30 C31 C32 -1.7(19) . . . . ?
C30 C31 C32 C27 2(2) . . . . ?
C32 C27 C28 O9 177.8(10) . . . . ?
C32 C27 C28 C29 -3.1(14) . . . . ?
C34 O10 C29 C28 176.2(10) . . . . ?
C34 O10 C29 C30 -6.7(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.184 0.000 0.500 506.1 0.0 ?

_olex2_date_sample_data_collection 2015-04-25
_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_d673_2
_database_code_depnum_ccdc_archive 'CCDC 1564436'
_audit_update_record             
;
2017-07-25 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H38 Ca N4 O14 Zn2, C H Cl3'
_chemical_formula_sum            'C39 H39 Ca Cl3 N4 O14 Zn2'
_chemical_formula_weight         1064.91
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.4374(17)
_cell_length_b                   12.9596(18)
_cell_length_c                   13.3757(19)
_cell_angle_alpha                84.531(12)
_cell_angle_beta                 80.178(12)
_cell_angle_gamma                86.928(11)
_cell_volume                     2113.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    295.42(10)
_cell_measurement_theta_max      23.1120
_cell_measurement_theta_min      3.4180
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14901
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.42(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   87.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291   57.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   42.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -57.0000  120.0000 20

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   37.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -38.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   20.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9916  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   86.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291   38.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   50.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -77.0000  -30.0000 65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0290814000
_diffrn_orient_matrix_UB_12      -0.0310754000
_diffrn_orient_matrix_UB_13      -0.0373050000
_diffrn_orient_matrix_UB_21      0.0059290000
_diffrn_orient_matrix_UB_22      -0.0404863000
_diffrn_orient_matrix_UB_23      0.0384903000
_diffrn_orient_matrix_UB_31      -0.0497378000
_diffrn_orient_matrix_UB_32      -0.0205565000
_diffrn_orient_matrix_UB_33      -0.0067501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5285
_reflns_number_total             8331
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C25(H25A,H25B),
 C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C18(H18), C19(H19), C20(H20),
 C21(H21), C23(H23), C26(H26), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn1 Zn 0.98271(4) 0.06918(4) 0.22059(5) 0.01860(16) Uani 1 d . . .
Zn2 Zn 0.52091(4) 0.27778(4) 0.32330(5) 0.02131(17) Uani 1 d . . .
Ca1 Ca 0.79147(7) 0.23814(8) 0.33314(8) 0.0189(2) Uani 1 d . . .
O1 O 0.8800(2) 0.2530(3) 0.4977(3) 0.0247(9) Uani 1 d . . .
O2 O 0.9615(2) 0.1458(2) 0.3471(3) 0.0208(8) Uani 1 d . . .
O3 O 1.2109(2) -0.0421(3) 0.1917(3) 0.0242(9) Uani 1 d . . .
O4 O 1.0336(2) -0.1526(3) 0.1511(3) 0.0254(9) Uani 1 d . . .
O5 O 0.8220(2) 0.0872(2) 0.2399(3) 0.0229(9) Uani 1 d . . .
O6 O 0.6474(2) 0.1996(2) 0.2437(3) 0.0216(8) Uani 1 d . . .
O7 O 0.3487(2) 0.2808(3) 0.1824(3) 0.0286(9) Uani 1 d . . .
O8 O 0.3012(2) 0.4117(3) 0.3566(3) 0.0344(11) Uani 1 d . . .
O9 O 0.6442(2) 0.3640(2) 0.3406(3) 0.0244(9) Uani 1 d . . .
O10 O 0.8346(2) 0.4295(3) 0.3498(3) 0.0261(9) Uani 1 d . . .
O11 O 0.6643(2) 0.1567(3) 0.4679(3) 0.0275(9) Uani 1 d . . .
O12 O 0.4897(2) 0.1821(3) 0.4471(3) 0.0257(9) Uani 1 d . . .
O13 O 1.0258(2) 0.1778(3) 0.1080(3) 0.0248(9) Uani 1 d . . .
O14 O 0.9004(3) 0.2950(3) 0.1750(3) 0.0297(9) Uani 1 d . . .
N1 N 1.1325(3) 0.0134(3) 0.2583(3) 0.0212(10) Uani 1 d . . .
N2 N 0.9527(3) -0.0691(3) 0.1584(3) 0.0192(10) Uani 1 d . . .
N3 N 0.4320(3) 0.2175(3) 0.2226(3) 0.0227(10) Uani 1 d . . .
N4 N 0.4164(3) 0.4093(3) 0.3514(4) 0.0257(11) Uani 1 d . . .
C1 C 1.0151(3) 0.1371(4) 0.4245(4) 0.0186(12) Uani 1 d . . .
C2 C 0.9756(4) 0.1962(4) 0.5080(4) 0.0190(12) Uani 1 d . . .
C3 C 1.0291(4) 0.1932(4) 0.5901(4) 0.0254(13) Uani 1 d . . .
H3 H 1.0017 0.2317 0.6446 0.031 Uiso 1 calc . . R
C4 C 1.1257(4) 0.1315(4) 0.5912(4) 0.0268(13) Uani 1 d . . .
H4 H 1.1628 0.1305 0.6460 0.032 Uiso 1 calc . . R
C5 C 1.1648(4) 0.0733(4) 0.5125(4) 0.0239(13) Uani 1 d . . .
H5 H 1.2276 0.0316 0.5149 0.029 Uiso 1 calc . . R
C6 C 1.1117(4) 0.0753(4) 0.4275(4) 0.0198(12) Uani 1 d . . .
C7 C 1.1644(4) 0.0182(4) 0.3435(4) 0.0193(12) Uani 1 d . . .
H7 H 1.2285 -0.0190 0.3525 0.023 Uiso 1 calc . . R
C8 C 0.8364(4) 0.3230(4) 0.5744(4) 0.0312(14) Uani 1 d . . .
H8A H 0.7902 0.3762 0.5452 0.037 Uiso 1 calc . . R
H8B H 0.8963 0.3569 0.5940 0.037 Uiso 1 calc . . R
C9 C 0.7716(4) 0.2690(5) 0.6671(5) 0.0395(16) Uani 1 d . . .
H9A H 0.7135 0.2335 0.6479 0.059 Uiso 1 calc . . GR
H9B H 0.7415 0.3191 0.7137 0.059 Uiso 1 calc . . GR
H9C H 0.8182 0.2198 0.6992 0.059 Uiso 1 calc . . GR
C10 C 1.1846(4) -0.0350(4) 0.0913(4) 0.0251(13) Uani 1 d . . .
H10A H 1.2514 -0.0291 0.0420 0.030 Uiso 1 calc . . R
H10B H 1.1396 0.0273 0.0811 0.030 Uiso 1 calc . . R
C11 C 1.1251(4) -0.1274(4) 0.0729(5) 0.0324(15) Uani 1 d . . .
H11A H 1.0994 -0.1139 0.0082 0.039 Uiso 1 calc . . R
H11B H 1.1758 -0.1869 0.0679 0.039 Uiso 1 calc . . R
C12 C 0.8606(3) -0.1049(4) 0.1458(4) 0.0205(12) Uani 1 d . . .
H12 H 0.8614 -0.1719 0.1263 0.025 Uiso 1 calc . . R
C13 C 0.7565(3) -0.0470(4) 0.1602(4) 0.0155(11) Uani 1 d . . .
C14 C 0.7456(3) 0.0470(4) 0.2032(4) 0.0171(11) Uani 1 d . . .
C15 C 0.6429(4) 0.1092(4) 0.2098(4) 0.0179(11) Uani 1 d . . .
C16 C 0.5543(3) 0.0709(4) 0.1779(4) 0.0182(12) Uani 1 d . . .
C17 C 0.5604(4) -0.0321(4) 0.1428(4) 0.0183(11) Uani 1 d . . .
C18 C 0.4681(4) -0.0778(4) 0.1234(4) 0.0284(14) Uani 1 d . . .
H18 H 0.4017 -0.0404 0.1319 0.034 Uiso 1 calc . . R
C19 C 0.4714(4) -0.1750(4) 0.0925(5) 0.0330(15) Uani 1 d . . .
H19 H 0.4080 -0.2031 0.0805 0.040 Uiso 1 calc . . R
C20 C 0.5695(4) -0.2322(4) 0.0788(4) 0.0314(15) Uani 1 d . . .
H20 H 0.5723 -0.2985 0.0571 0.038 Uiso 1 calc . . R
C21 C 0.6633(4) -0.1898(4) 0.0976(4) 0.0296(15) Uani 1 d . . .
H21 H 0.7292 -0.2279 0.0872 0.035 Uiso 1 calc . . R
C22 C 0.6610(3) -0.0911(4) 0.1321(4) 0.0182(11) Uani 1 d . . .
C23 C 0.4585(4) 0.1380(4) 0.1714(4) 0.0232(13) Uani 1 d . . .
H23 H 0.4127 0.1226 0.1271 0.028 Uiso 1 calc . . R
C24 C 0.2492(4) 0.2825(4) 0.2557(5) 0.0328(15) Uani 1 d . . .
H24A H 0.2181 0.2146 0.2628 0.039 Uiso 1 calc . . R
H24B H 0.1976 0.3320 0.2290 0.039 Uiso 1 calc . . R
C25 C 0.2618(4) 0.3101(4) 0.3594(5) 0.0299(14) Uani 1 d . . .
H25A H 0.1917 0.3059 0.4040 0.036 Uiso 1 calc . . R
H25B H 0.3121 0.2603 0.3874 0.036 Uiso 1 calc . . R
C26 C 0.4464(4) 0.4991(4) 0.3655(4) 0.0300(14) Uani 1 d . . .
H26 H 0.3910 0.5500 0.3761 0.036 Uiso 1 calc . . R
C27 C 0.5550(4) 0.5309(4) 0.3670(4) 0.0265(13) Uani 1 d . . .
C28 C 0.6475(4) 0.4621(4) 0.3567(4) 0.0212(12) Uani 1 d . . .
C29 C 0.7499(4) 0.5034(4) 0.3611(4) 0.0226(12) Uani 1 d . . .
C30 C 0.7583(4) 0.6053(4) 0.3766(4) 0.0316(14) Uani 1 d . . .
H30 H 0.8261 0.6304 0.3802 0.038 Uiso 1 calc . . R
C31 C 0.6656(4) 0.6722(4) 0.3870(5) 0.0405(17) Uani 1 d . . .
H31 H 0.6717 0.7414 0.3975 0.049 Uiso 1 calc . . R
C32 C 0.5666(4) 0.6354(4) 0.3818(5) 0.0350(15) Uani 1 d . . .
H32 H 0.5053 0.6802 0.3881 0.042 Uiso 1 calc . . R
C33 C 0.9910(4) 0.5202(4) 0.2501(5) 0.0414(16) Uani 1 d . . .
H33A H 0.9898 0.4784 0.1949 0.062 Uiso 1 calc . . GR
H33B H 1.0649 0.5369 0.2519 0.062 Uiso 1 calc . . GR
H33C H 0.9480 0.5831 0.2405 0.062 Uiso 1 calc . . GR
C34 C 0.9443(4) 0.4613(4) 0.3489(5) 0.0320(15) Uani 1 d . . .
H34A H 0.9908 0.4003 0.3604 0.038 Uiso 1 calc . . R
H34B H 0.9440 0.5045 0.4042 0.038 Uiso 1 calc . . R
C35 C 0.5644(4) 0.1442(4) 0.4960(4) 0.0227(12) Uani 1 d . . .
C36 C 0.5275(4) 0.0804(4) 0.5944(4) 0.0336(14) Uani 1 d . . .
H36A H 0.5460 0.1139 0.6498 0.050 Uiso 1 calc . . GR
H36B H 0.5631 0.0129 0.5924 0.050 Uiso 1 calc . . GR
H36C H 0.4499 0.0737 0.6039 0.050 Uiso 1 calc . . GR
C37 C 0.9761(4) 0.2669(4) 0.1089(4) 0.0246(13) Uani 1 d . . .
C38 C 1.0149(4) 0.3430(4) 0.0195(5) 0.0391(15) Uani 1 d . . .
H38A H 1.0900 0.3569 0.0187 0.059 Uiso 1 calc . . GR
H38B H 0.9715 0.4063 0.0252 0.059 Uiso 1 calc . . GR
H38C H 1.0077 0.3142 -0.0425 0.059 Uiso 1 calc . . GR
Cl1 Cl 0.74301(13) 0.52756(13) 0.10353(15) 0.0566(5) Uani 1 d . . .
Cl2 Cl 0.55183(12) 0.41806(15) 0.09740(15) 0.0643(6) Uani 1 d . . .
Cl3 Cl 0.73417(15) 0.40741(16) -0.06440(16) 0.0788(7) Uani 1 d . . .
C39 C 0.6933(4) 0.4176(5) 0.0671(5) 0.0437(17) Uani 1 d . . .
H39 H 0.7232 0.3568 0.1042 0.052 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Ca1 3.4010(12) . ?
Zn1 O2 2.014(3) . ?
Zn1 O5 1.975(3) . ?
Zn1 O13 1.984(4) . ?
Zn1 N1 2.087(3) . ?
Zn1 N2 2.123(4) . ?
Zn2 Ca1 3.3997(11) . ?
Zn2 O6 2.025(3) . ?
Zn2 O9 2.002(3) . ?
Zn2 O12 1.968(4) . ?
Zn2 N3 2.109(4) . ?
Zn2 N4 2.110(4) . ?
Ca1 O1 2.650(3) . ?
Ca1 O2 2.400(3) . ?
Ca1 O5 2.398(3) . ?
Ca1 O6 2.415(3) . ?
Ca1 O9 2.382(3) . ?
Ca1 O10 2.603(3) . ?
Ca1 O11 2.389(4) . ?
Ca1 O14 2.384(4) . ?
O1 C2 1.385(5) . ?
O1 C8 1.450(5) . ?
O2 C1 1.318(5) . ?
O3 N1 1.419(5) . ?
O3 C10 1.430(6) . ?
O4 N2 1.436(4) . ?
O4 C11 1.437(6) . ?
O5 C14 1.295(5) . ?
O6 C15 1.304(5) . ?
O7 N3 1.431(4) . ?
O7 C24 1.442(6) . ?
O8 N4 1.422(4) . ?
O8 C25 1.423(6) . ?
O9 C28 1.313(5) . ?
O10 C29 1.384(5) . ?
O10 C34 1.444(5) . ?
O11 C35 1.249(5) . ?
O12 C35 1.276(5) . ?
O13 C37 1.280(5) . ?
O14 C37 1.242(6) . ?
N1 C7 1.276(6) . ?
N2 C12 1.301(5) . ?
N3 C23 1.288(6) . ?
N4 C26 1.281(6) . ?
C1 C2 1.418(6) . ?
C1 C6 1.413(6) . ?
C2 C3 1.373(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(6) . ?
C6 C7 1.448(7) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.493(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.454(6) . ?
C13 C14 1.386(6) . ?
C13 C22 1.465(6) . ?
C14 C15 1.467(6) . ?
C15 C16 1.379(6) . ?
C16 C17 1.450(6) . ?
C16 C23 1.447(6) . ?
C17 C18 1.393(6) . ?
C17 C22 1.425(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.500(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.438(6) . ?
C27 C28 1.414(6) . ?
C27 C32 1.405(7) . ?
C28 C29 1.420(6) . ?
C29 C30 1.368(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(7) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.503(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.501(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.504(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Cl1 C39 1.726(6) . ?
Cl2 C39 1.737(5) . ?
Cl3 C39 1.762(7) . ?
C39 H39 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 Ca1 43.94(8) . . ?
O2 Zn1 N1 87.28(14) . . ?
O2 Zn1 N2 145.44(16) . . ?
O5 Zn1 Ca1 43.67(9) . . ?
O5 Zn1 O2 81.90(12) . . ?
O5 Zn1 O13 100.82(14) . . ?
O5 Zn1 N1 155.74(16) . . ?
O5 Zn1 N2 83.10(13) . . ?
O13 Zn1 Ca1 89.47(9) . . ?
O13 Zn1 O2 104.13(14) . . ?
O13 Zn1 N1 102.86(15) . . ?
O13 Zn1 N2 109.18(15) . . ?
N1 Zn1 Ca1 131.13(12) . . ?
N1 Zn1 N2 94.00(14) . . ?
N2 Zn1 Ca1 126.50(10) . . ?
O6 Zn2 Ca1 44.46(9) . . ?
O6 Zn2 N3 82.88(13) . . ?
O6 Zn2 N4 153.68(17) . . ?
O9 Zn2 Ca1 43.38(8) . . ?
O9 Zn2 O6 80.14(12) . . ?
O9 Zn2 N3 147.63(17) . . ?
O9 Zn2 N4 87.48(14) . . ?
O12 Zn2 Ca1 88.44(9) . . ?
O12 Zn2 O6 100.42(14) . . ?
O12 Zn2 O9 107.06(14) . . ?
O12 Zn2 N3 102.98(15) . . ?
O12 Zn2 N4 105.41(16) . . ?
N3 Zn2 Ca1 127.33(11) . . ?
N3 Zn2 N4 96.02(15) . . ?
N4 Zn2 Ca1 130.57(11) . . ?
Zn2 Ca1 Zn1 131.79(3) . . ?
O1 Ca1 Zn1 96.99(7) . . ?
O1 Ca1 Zn2 124.35(8) . . ?
O2 Ca1 Zn1 35.62(8) . . ?
O2 Ca1 Zn2 158.89(9) . . ?
O2 Ca1 O1 61.44(10) . . ?
O2 Ca1 O6 129.88(11) . . ?
O2 Ca1 O10 103.24(10) . . ?
O5 Ca1 Zn1 34.66(7) . . ?
O5 Ca1 Zn2 97.64(7) . . ?
O5 Ca1 O1 121.71(11) . . ?
O5 Ca1 O2 66.05(10) . . ?
O5 Ca1 O6 63.85(10) . . ?
O5 Ca1 O10 149.29(13) . . ?
O6 Ca1 Zn1 96.46(8) . . ?
O6 Ca1 Zn2 35.96(8) . . ?
O6 Ca1 O1 154.46(12) . . ?
O6 Ca1 O10 120.48(11) . . ?
O9 Ca1 Zn1 155.97(10) . . ?
O9 Ca1 Zn2 35.27(7) . . ?
O9 Ca1 O1 105.92(11) . . ?
O9 Ca1 O2 164.52(11) . . ?
O9 Ca1 O5 129.09(11) . . ?
O9 Ca1 O6 65.42(11) . . ?
O9 Ca1 O10 62.25(10) . . ?
O9 Ca1 O11 79.89(12) . . ?
O9 Ca1 O14 100.97(12) . . ?
O10 Ca1 Zn1 121.96(8) . . ?
O10 Ca1 Zn2 97.48(7) . . ?
O10 Ca1 O1 68.95(11) . . ?
O11 Ca1 Zn1 113.18(9) . . ?
O11 Ca1 Zn2 62.16(8) . . ?
O11 Ca1 O1 76.33(11) . . ?
O11 Ca1 O2 104.01(12) . . ?
O11 Ca1 O5 93.96(12) . . ?
O11 Ca1 O6 78.44(12) . . ?
O11 Ca1 O10 116.74(12) . . ?
O14 Ca1 Zn1 61.59(8) . . ?
O14 Ca1 Zn2 111.16(9) . . ?
O14 Ca1 O1 115.66(12) . . ?
O14 Ca1 O2 78.72(12) . . ?
O14 Ca1 O5 75.14(12) . . ?
O14 Ca1 O6 89.85(12) . . ?
O14 Ca1 O10 74.51(12) . . ?
O14 Ca1 O11 166.76(12) . . ?
C2 O1 Ca1 118.7(3) . . ?
C2 O1 C8 118.5(4) . . ?
C8 O1 Ca1 122.8(3) . . ?
Zn1 O2 Ca1 100.44(12) . . ?
C1 O2 Zn1 130.6(3) . . ?
C1 O2 Ca1 128.2(3) . . ?
N1 O3 C10 111.4(3) . . ?
N2 O4 C11 111.3(4) . . ?
Zn1 O5 Ca1 101.67(12) . . ?
C14 O5 Zn1 134.6(3) . . ?
C14 O5 Ca1 122.8(3) . . ?
Zn2 O6 Ca1 99.58(13) . . ?
C15 O6 Zn2 125.6(3) . . ?
C15 O6 Ca1 121.5(3) . . ?
N3 O7 C24 110.8(4) . . ?
N4 O8 C25 111.5(3) . . ?
Zn2 O9 Ca1 101.34(13) . . ?
C28 O9 Zn2 131.7(3) . . ?
C28 O9 Ca1 126.9(3) . . ?
C29 O10 Ca1 119.3(3) . . ?
C29 O10 C34 118.6(4) . . ?
C34 O10 Ca1 122.1(3) . . ?
C35 O11 Ca1 141.9(3) . . ?
C35 O12 Zn2 122.4(3) . . ?
C37 O13 Zn1 119.7(3) . . ?
C37 O14 Ca1 142.7(4) . . ?
O3 N1 Zn1 122.8(3) . . ?
C7 N1 Zn1 126.4(3) . . ?
C7 N1 O3 110.7(4) . . ?
O4 N2 Zn1 120.2(2) . . ?
C12 N2 Zn1 129.5(3) . . ?
C12 N2 O4 108.1(4) . . ?
O7 N3 Zn2 119.7(3) . . ?
C23 N3 Zn2 127.3(3) . . ?
C23 N3 O7 110.9(4) . . ?
O8 N4 Zn2 124.8(3) . . ?
C26 N4 Zn2 125.7(3) . . ?
C26 N4 O8 109.5(4) . . ?
O2 C1 C2 118.0(4) . . ?
O2 C1 C6 123.8(5) . . ?
C6 C1 C2 118.1(4) . . ?
O1 C2 C1 113.3(4) . . ?
C3 C2 O1 125.5(4) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 123.0(4) . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C7 117.2(4) . . ?
N1 C7 C6 127.2(4) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
O1 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
O1 C8 C9 112.8(5) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 H10A 109.2 . . ?
O3 C10 H10B 109.2 . . ?
O3 C10 C11 112.3(5) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
O4 C11 C10 113.6(4) . . ?
O4 C11 H11A 108.8 . . ?
O4 C11 H11B 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 H12 117.8 . . ?
N2 C12 C13 124.4(4) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 C22 119.0(4) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 C22 119.7(4) . . ?
O5 C14 C13 124.3(4) . . ?
O5 C14 C15 114.8(4) . . ?
C13 C14 C15 120.9(4) . . ?
O6 C15 C14 114.1(4) . . ?
O6 C15 C16 126.4(4) . . ?
C16 C15 C14 119.5(4) . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 C23 119.1(4) . . ?
C23 C16 C17 120.2(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 C22 118.3(4) . . ?
C22 C17 C16 120.2(4) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C13 118.6(4) . . ?
C21 C22 C13 123.0(4) . . ?
C21 C22 C17 118.4(4) . . ?
N3 C23 C16 124.8(4) . . ?
N3 C23 H23 117.6 . . ?
C16 C23 H23 117.6 . . ?
O7 C24 H24A 108.5 . . ?
O7 C24 H24B 108.5 . . ?
O7 C24 C25 115.2(4) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
O8 C25 C24 112.1(5) . . ?
O8 C25 H25A 109.2 . . ?
O8 C25 H25B 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N4 C26 H26 116.0 . . ?
N4 C26 C27 128.0(4) . . ?
C27 C26 H26 116.0 . . ?
C28 C27 C26 123.1(4) . . ?
C32 C27 C26 116.9(4) . . ?
C32 C27 C28 120.0(4) . . ?
O9 C28 C27 123.8(4) . . ?
O9 C28 C29 118.9(4) . . ?
C27 C28 C29 117.3(4) . . ?
O10 C29 C28 112.4(4) . . ?
C30 C29 O10 126.3(4) . . ?
C30 C29 C28 121.3(4) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O10 C34 C33 112.5(4) . . ?
O10 C34 H34A 109.1 . . ?
O10 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O11 C35 O12 124.8(5) . . ?
O11 C35 C36 118.6(5) . . ?
O12 C35 C36 116.5(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 C38 115.2(5) . . ?
O14 C37 O13 126.4(5) . . ?
O14 C37 C38 118.4(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl1 C39 Cl2 110.8(3) . . ?
Cl1 C39 Cl3 110.9(4) . . ?
Cl1 C39 H39 108.4 . . ?
Cl2 C39 Cl3 109.8(3) . . ?
Cl2 C39 H39 108.4 . . ?
Cl3 C39 H39 108.4 . . ?

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
Zn1 Ca1 O1 C2 -0.5(3) . . . . ?
Zn1 Ca1 O1 C8 175.7(4) . . . . ?
Zn1 Ca1 O2 C1 -171.0(4) . . . . ?
Zn1 Ca1 O5 C14 -170.7(5) . . . . ?
Zn1 Ca1 O6 Zn2 170.42(11) . . . . ?
Zn1 Ca1 O6 C15 27.6(4) . . . . ?
Zn1 Ca1 O9 Zn2 70.3(3) . . . . ?
Zn1 Ca1 O9 C28 -112.5(4) . . . . ?
Zn1 Ca1 O10 C29 156.9(3) . . . . ?
Zn1 Ca1 O10 C34 -23.9(4) . . . . ?
Zn1 Ca1 O11 C35 -122.9(5) . . . . ?
Zn1 Ca1 O14 C37 -1.5(5) . . . . ?
Zn1 O2 C1 C2 -174.9(3) . . . . ?
Zn1 O2 C1 C6 7.6(7) . . . . ?
Zn1 O5 C14 C13 21.3(8) . . . . ?
Zn1 O5 C14 C15 -158.7(4) . . . . ?
Zn1 O13 C37 O14 0.0(7) . . . . ?
Zn1 O13 C37 C38 -179.5(3) . . . . ?
Zn1 N1 C7 C6 -9.3(8) . . . . ?
Zn1 N2 C12 C13 9.1(8) . . . . ?
Zn2 Ca1 O1 C2 153.3(3) . . . . ?
Zn2 Ca1 O1 C8 -30.6(4) . . . . ?
Zn2 Ca1 O2 Zn1 64.0(3) . . . . ?
Zn2 Ca1 O2 C1 -107.0(4) . . . . ?
Zn2 Ca1 O5 Zn1 171.16(12) . . . . ?
Zn2 Ca1 O5 C14 0.4(4) . . . . ?
Zn2 Ca1 O6 C15 -142.8(4) . . . . ?
Zn2 Ca1 O9 C28 177.2(5) . . . . ?
Zn2 Ca1 O10 C29 6.0(3) . . . . ?
Zn2 Ca1 O10 C34 -174.8(4) . . . . ?
Zn2 Ca1 O11 C35 3.6(5) . . . . ?
Zn2 Ca1 O14 C37 -128.6(5) . . . . ?
Zn2 O6 C15 C14 -150.1(3) . . . . ?
Zn2 O6 C15 C16 32.3(7) . . . . ?
Zn2 O9 C28 C27 0.8(8) . . . . ?
Zn2 O9 C28 C29 -177.1(4) . . . . ?
Zn2 O12 C35 O11 -5.4(7) . . . . ?
Zn2 O12 C35 C36 174.4(3) . . . . ?
Zn2 N3 C23 C16 3.2(8) . . . . ?
Zn2 N4 C26 C27 -0.9(9) . . . . ?
Ca1 Zn1 O2 C1 170.7(5) . . . . ?
Ca1 Zn1 O5 C14 169.0(5) . . . . ?
Ca1 Zn1 O13 C37 -0.6(3) . . . . ?
Ca1 Zn1 N1 O3 -167.9(2) . . . . ?
Ca1 Zn1 N1 C7 16.2(5) . . . . ?
Ca1 Zn1 N2 O4 -154.7(3) . . . . ?
Ca1 Zn1 N2 C12 6.6(5) . . . . ?
Ca1 Zn2 O6 C15 140.7(5) . . . . ?
Ca1 Zn2 O9 C28 -177.0(6) . . . . ?
Ca1 Zn2 O12 C35 5.7(3) . . . . ?
Ca1 Zn2 N3 O7 -141.6(3) . . . . ?
Ca1 Zn2 N3 C23 20.4(5) . . . . ?
Ca1 Zn2 N4 O8 -172.0(3) . . . . ?
Ca1 Zn2 N4 C26 8.6(6) . . . . ?
Ca1 O1 C2 C1 1.1(5) . . . . ?
Ca1 O1 C2 C3 -177.8(4) . . . . ?
Ca1 O1 C8 C9 101.9(4) . . . . ?
Ca1 O2 C1 C2 -6.5(6) . . . . ?
Ca1 O2 C1 C6 175.9(3) . . . . ?
Ca1 O5 C14 C13 -171.6(4) . . . . ?
Ca1 O5 C14 C15 8.5(6) . . . . ?
Ca1 O6 C15 C14 -17.2(6) . . . . ?
Ca1 O6 C15 C16 165.1(4) . . . . ?
Ca1 O9 C28 C27 -175.6(4) . . . . ?
Ca1 O9 C28 C29 6.6(7) . . . . ?
Ca1 O10 C29 C28 -3.0(6) . . . . ?
Ca1 O10 C29 C30 176.0(5) . . . . ?
Ca1 O10 C34 C33 105.5(4) . . . . ?
Ca1 O11 C35 O12 -0.6(8) . . . . ?
Ca1 O11 C35 C36 179.6(4) . . . . ?
Ca1 O14 C37 O13 1.6(9) . . . . ?
Ca1 O14 C37 C38 -178.9(4) . . . . ?
O1 Ca1 O2 Zn1 175.99(18) . . . . ?
O1 Ca1 O2 C1 5.0(3) . . . . ?
O1 Ca1 O5 Zn1 -50.1(2) . . . . ?
O1 Ca1 O5 C14 139.2(3) . . . . ?
O1 Ca1 O6 Zn2 49.0(3) . . . . ?
O1 Ca1 O6 C15 -93.8(4) . . . . ?
O1 Ca1 O9 Zn2 -127.80(14) . . . . ?
O1 Ca1 O9 C28 49.4(4) . . . . ?
O1 Ca1 O10 C29 -118.0(4) . . . . ?
O1 Ca1 O10 C34 61.2(4) . . . . ?
O1 Ca1 O11 C35 145.3(5) . . . . ?
O1 Ca1 O14 C37 82.4(5) . . . . ?
O1 C2 C3 C4 179.6(5) . . . . ?
O2 Zn1 Ca1 Zn2 -154.25(15) . . . . ?
O2 Zn1 Ca1 O1 -3.55(16) . . . . ?
O2 Zn1 Ca1 O5 -142.5(2) . . . . ?
O2 Zn1 Ca1 O6 -161.78(17) . . . . ?
O2 Zn1 Ca1 O9 158.9(3) . . . . ?
O2 Zn1 Ca1 O10 65.96(17) . . . . ?
O2 Zn1 Ca1 O11 -81.63(17) . . . . ?
O2 Zn1 Ca1 O14 111.90(17) . . . . ?
O2 Zn1 O5 Ca1 25.27(14) . . . . ?
O2 Zn1 O5 C14 -165.7(5) . . . . ?
O2 Zn1 O13 C37 -42.5(3) . . . . ?
O2 Zn1 N1 O3 -171.0(3) . . . . ?
O2 Zn1 N1 C7 13.1(4) . . . . ?
O2 Zn1 N2 O4 -95.0(4) . . . . ?
O2 Zn1 N2 C12 66.2(5) . . . . ?
O2 Ca1 O1 C2 -2.8(3) . . . . ?
O2 Ca1 O1 C8 173.3(4) . . . . ?
O2 Ca1 O5 Zn1 -22.84(13) . . . . ?
O2 Ca1 O5 C14 166.4(4) . . . . ?
O2 Ca1 O6 Zn2 156.69(13) . . . . ?
O2 Ca1 O6 C15 13.9(4) . . . . ?
O2 Ca1 O9 Zn2 -161.4(4) . . . . ?
O2 Ca1 O9 C28 15.8(8) . . . . ?
O2 Ca1 O10 C29 -170.0(3) . . . . ?
O2 Ca1 O10 C34 9.2(4) . . . . ?
O2 Ca1 O11 C35 -159.3(5) . . . . ?
O2 Ca1 O14 C37 31.9(5) . . . . ?
O2 C1 C2 O1 2.9(6) . . . . ?
O2 C1 C2 C3 -178.2(4) . . . . ?
O2 C1 C6 C5 178.2(5) . . . . ?
O2 C1 C6 C7 2.6(8) . . . . ?
O3 N1 C7 C6 174.4(4) . . . . ?
O3 C10 C11 O4 49.8(5) . . . . ?
O4 N2 C12 C13 172.1(4) . . . . ?
O5 Zn1 Ca1 Zn2 -11.78(16) . . . . ?
O5 Zn1 Ca1 O1 138.92(18) . . . . ?
O5 Zn1 Ca1 O2 142.5(2) . . . . ?
O5 Zn1 Ca1 O6 -19.31(18) . . . . ?
O5 Zn1 Ca1 O9 -58.6(3) . . . . ?
O5 Zn1 Ca1 O10 -151.57(19) . . . . ?
O5 Zn1 Ca1 O11 60.84(18) . . . . ?
O5 Zn1 Ca1 O14 -105.63(18) . . . . ?
O5 Zn1 O2 Ca1 -25.14(14) . . . . ?
O5 Zn1 O2 C1 145.6(4) . . . . ?
O5 Zn1 O13 C37 41.8(3) . . . . ?
O5 Zn1 N1 O3 125.6(4) . . . . ?
O5 Zn1 N1 C7 -50.2(6) . . . . ?
O5 Zn1 N2 O4 -159.8(3) . . . . ?
O5 Zn1 N2 C12 1.5(5) . . . . ?
O5 Ca1 O1 C2 25.6(4) . . . . ?
O5 Ca1 O1 C8 -158.3(3) . . . . ?
O5 Ca1 O2 Zn1 22.28(13) . . . . ?
O5 Ca1 O2 C1 -148.7(4) . . . . ?
O5 Ca1 O6 Zn2 158.32(19) . . . . ?
O5 Ca1 O6 C15 15.5(4) . . . . ?
O5 Ca1 O9 Zn2 31.6(2) . . . . ?
O5 Ca1 O9 C28 -151.2(4) . . . . ?
O5 Ca1 O10 C29 124.9(3) . . . . ?
O5 Ca1 O10 C34 -55.9(4) . . . . ?
O5 Ca1 O11 C35 -93.0(5) . . . . ?
O5 Ca1 O14 C37 -36.0(5) . . . . ?
O5 C14 C15 O6 5.6(7) . . . . ?
O5 C14 C15 C16 -176.6(5) . . . . ?
O6 Zn2 Ca1 Zn1 -12.81(15) . . . . ?
O6 Zn2 Ca1 O1 -156.78(18) . . . . ?
O6 Zn2 Ca1 O2 -57.4(3) . . . . ?
O6 Zn2 Ca1 O5 -19.54(17) . . . . ?
O6 Zn2 Ca1 O9 136.2(2) . . . . ?
O6 Zn2 Ca1 O10 133.65(17) . . . . ?
O6 Zn2 Ca1 O11 -110.00(17) . . . . ?
O6 Zn2 Ca1 O14 57.42(17) . . . . ?
O6 Zn2 O9 Ca1 -29.45(14) . . . . ?
O6 Zn2 O9 C28 153.5(5) . . . . ?
O6 Zn2 O12 C35 48.7(4) . . . . ?
O6 Zn2 N3 O7 -140.6(3) . . . . ?
O6 Zn2 N3 C23 21.4(5) . . . . ?
O6 Zn2 N4 O8 120.9(4) . . . . ?
O6 Zn2 N4 C26 -58.5(7) . . . . ?
O6 Ca1 O1 C2 120.8(3) . . . . ?
O6 Ca1 O1 C8 -63.0(5) . . . . ?
O6 Ca1 O2 Zn1 23.9(2) . . . . ?
O6 Ca1 O2 C1 -147.1(3) . . . . ?
O6 Ca1 O5 Zn1 158.5(2) . . . . ?
O6 Ca1 O5 C14 -12.2(3) . . . . ?
O6 Ca1 O9 Zn2 26.53(13) . . . . ?
O6 Ca1 O9 C28 -156.2(5) . . . . ?
O6 Ca1 O10 C29 35.5(4) . . . . ?
O6 Ca1 O10 C34 -145.3(3) . . . . ?
O6 Ca1 O11 C35 -30.7(5) . . . . ?
O6 Ca1 O14 C37 -99.0(5) . . . . ?
O6 C15 C16 C17 -179.4(5) . . . . ?
O6 C15 C16 C23 5.9(8) . . . . ?
O7 N3 C23 C16 166.5(5) . . . . ?
O7 C24 C25 O8 61.7(5) . . . . ?
O8 N4 C26 C27 179.6(5) . . . . ?
O9 Zn2 Ca1 Zn1 -149.05(17) . . . . ?
O9 Zn2 Ca1 O1 66.98(18) . . . . ?
O9 Zn2 Ca1 O2 166.3(3) . . . . ?
O9 Zn2 Ca1 O5 -155.78(19) . . . . ?
O9 Zn2 Ca1 O6 -136.2(2) . . . . ?
O9 Zn2 Ca1 O10 -2.59(18) . . . . ?
O9 Zn2 Ca1 O11 113.76(19) . . . . ?
O9 Zn2 Ca1 O14 -78.82(18) . . . . ?
O9 Zn2 O6 Ca1 28.83(14) . . . . ?
O9 Zn2 O6 C15 169.5(4) . . . . ?
O9 Zn2 O12 C35 -34.1(4) . . . . ?
O9 Zn2 N3 O7 -81.9(4) . . . . ?
O9 Zn2 N3 C23 80.1(5) . . . . ?
O9 Zn2 N4 O8 -177.5(4) . . . . ?
O9 Zn2 N4 C26 3.1(5) . . . . ?
O9 Ca1 O1 C2 -173.1(3) . . . . ?
O9 Ca1 O1 C8 3.0(4) . . . . ?
O9 Ca1 O2 Zn1 -146.7(4) . . . . ?
O9 Ca1 O2 C1 42.3(7) . . . . ?
O9 Ca1 O5 Zn1 153.39(14) . . . . ?
O9 Ca1 O5 C14 -17.3(4) . . . . ?
O9 Ca1 O6 Zn2 -26.05(13) . . . . ?
O9 Ca1 O6 C15 -168.9(4) . . . . ?
O9 Ca1 O10 C29 4.3(3) . . . . ?
O9 Ca1 O10 C34 -176.5(4) . . . . ?
O9 Ca1 O11 C35 36.0(5) . . . . ?
O9 Ca1 O14 C37 -163.9(5) . . . . ?
O9 C28 C29 O10 -1.7(7) . . . . ?
O9 C28 C29 C30 179.2(5) . . . . ?
O10 Ca1 O1 C2 -122.1(3) . . . . ?
O10 Ca1 O1 C8 54.0(4) . . . . ?
O10 Ca1 O2 Zn1 -127.25(14) . . . . ?
O10 Ca1 O2 C1 61.7(4) . . . . ?
O10 Ca1 O5 Zn1 52.3(3) . . . . ?
O10 Ca1 O5 C14 -118.5(4) . . . . ?
O10 Ca1 O6 Zn2 -56.35(18) . . . . ?
O10 Ca1 O6 C15 160.8(4) . . . . ?
O10 Ca1 O9 Zn2 177.1(2) . . . . ?
O10 Ca1 O9 C28 -5.7(4) . . . . ?
O10 Ca1 O11 C35 87.7(5) . . . . ?
O10 Ca1 O14 C37 139.2(5) . . . . ?
O10 C29 C30 C31 -179.9(5) . . . . ?
O11 Ca1 O1 C2 111.8(3) . . . . ?
O11 Ca1 O1 C8 -72.1(4) . . . . ?
O11 Ca1 O2 Zn1 110.39(14) . . . . ?
O11 Ca1 O2 C1 -60.6(4) . . . . ?
O11 Ca1 O5 Zn1 -126.42(15) . . . . ?
O11 Ca1 O5 C14 62.9(4) . . . . ?
O11 Ca1 O6 Zn2 58.01(14) . . . . ?
O11 Ca1 O6 C15 -84.8(4) . . . . ?
O11 Ca1 O9 Zn2 -55.29(15) . . . . ?
O11 Ca1 O9 C28 121.9(4) . . . . ?
O11 Ca1 O10 C29 -56.6(4) . . . . ?
O11 Ca1 O10 C34 122.6(4) . . . . ?
O11 Ca1 O14 C37 -71.4(8) . . . . ?
O12 Zn2 Ca1 Zn1 93.81(11) . . . . ?
O12 Zn2 Ca1 O1 -50.15(14) . . . . ?
O12 Zn2 Ca1 O2 49.2(3) . . . . ?
O12 Zn2 Ca1 O5 87.08(14) . . . . ?
O12 Zn2 Ca1 O6 106.63(17) . . . . ?
O12 Zn2 Ca1 O9 -117.13(19) . . . . ?
O12 Zn2 Ca1 O10 -119.72(13) . . . . ?
O12 Zn2 Ca1 O11 -3.37(14) . . . . ?
O12 Zn2 Ca1 O14 164.05(14) . . . . ?
O12 Zn2 O6 Ca1 -76.88(15) . . . . ?
O12 Zn2 O6 C15 63.8(4) . . . . ?
O12 Zn2 O9 Ca1 68.52(16) . . . . ?
O12 Zn2 O9 C28 -108.5(5) . . . . ?
O12 Zn2 N3 O7 120.3(3) . . . . ?
O12 Zn2 N3 C23 -77.7(5) . . . . ?
O12 Zn2 N4 O8 -70.5(4) . . . . ?
O12 Zn2 N4 C26 110.1(5) . . . . ?
O13 Zn1 Ca1 Zn2 94.57(10) . . . . ?
O13 Zn1 Ca1 O1 -114.73(12) . . . . ?
O13 Zn1 Ca1 O2 -111.18(17) . . . . ?
O13 Zn1 Ca1 O5 106.35(18) . . . . ?
O13 Zn1 Ca1 O6 87.03(13) . . . . ?
O13 Zn1 Ca1 O9 47.7(2) . . . . ?
O13 Zn1 Ca1 O10 -45.22(14) . . . . ?
O13 Zn1 Ca1 O11 167.19(12) . . . . ?
O13 Zn1 Ca1 O14 0.72(13) . . . . ?
O13 Zn1 O2 Ca1 74.04(14) . . . . ?
O13 Zn1 O2 C1 -115.2(4) . . . . ?
O13 Zn1 O5 Ca1 -77.66(16) . . . . ?
O13 Zn1 O5 C14 91.4(5) . . . . ?
O13 Zn1 N1 O3 -67.2(3) . . . . ?
O13 Zn1 N1 C7 117.0(4) . . . . ?
O13 Zn1 N2 O4 101.1(3) . . . . ?
O13 Zn1 N2 C12 -97.6(5) . . . . ?
O14 Ca1 O1 C2 -62.3(3) . . . . ?
O14 Ca1 O1 C8 113.9(4) . . . . ?
O14 Ca1 O2 Zn1 -56.33(14) . . . . ?
O14 Ca1 O2 C1 132.6(4) . . . . ?
O14 Ca1 O5 Zn1 61.21(15) . . . . ?
O14 Ca1 O5 C14 -109.5(4) . . . . ?
O14 Ca1 O6 Zn2 -128.20(14) . . . . ?
O14 Ca1 O6 C15 89.0(4) . . . . ?
O14 Ca1 O9 Zn2 111.27(15) . . . . ?
O14 Ca1 O9 C28 -71.5(4) . . . . ?
O14 Ca1 O10 C29 115.9(4) . . . . ?
O14 Ca1 O10 C34 -64.9(4) . . . . ?
O14 Ca1 O11 C35 -58.9(8) . . . . ?
N1 Zn1 Ca1 Zn2 -158.72(16) . . . . ?
N1 Zn1 Ca1 O1 -8.02(18) . . . . ?
N1 Zn1 Ca1 O2 -4.5(2) . . . . ?
N1 Zn1 Ca1 O5 -146.9(2) . . . . ?
N1 Zn1 Ca1 O6 -166.26(18) . . . . ?
N1 Zn1 Ca1 O9 154.5(3) . . . . ?
N1 Zn1 Ca1 O10 61.49(19) . . . . ?
N1 Zn1 Ca1 O11 -86.10(18) . . . . ?
N1 Zn1 Ca1 O14 107.43(19) . . . . ?
N1 Zn1 O2 Ca1 176.63(16) . . . . ?
N1 Zn1 O2 C1 -12.7(4) . . . . ?
N1 Zn1 O5 Ca1 89.7(4) . . . . ?
N1 Zn1 O5 C14 -101.3(5) . . . . ?
N1 Zn1 O13 C37 -132.9(3) . . . . ?
N1 Zn1 N2 O4 -4.0(3) . . . . ?
N1 Zn1 N2 C12 157.3(5) . . . . ?
N1 O3 C10 C11 -96.9(4) . . . . ?
N2 Zn1 Ca1 Zn2 -19.13(16) . . . . ?
N2 Zn1 Ca1 O1 131.57(17) . . . . ?
N2 Zn1 Ca1 O2 135.1(2) . . . . ?
N2 Zn1 Ca1 O5 -7.4(2) . . . . ?
N2 Zn1 Ca1 O6 -26.67(17) . . . . ?
N2 Zn1 Ca1 O9 -66.0(3) . . . . ?
N2 Zn1 Ca1 O10 -158.92(17) . . . . ?
N2 Zn1 Ca1 O11 53.49(17) . . . . ?
N2 Zn1 Ca1 O14 -112.98(17) . . . . ?
N2 Zn1 O2 Ca1 -90.3(2) . . . . ?
N2 Zn1 O2 C1 80.5(4) . . . . ?
N2 Zn1 O5 Ca1 174.05(17) . . . . ?
N2 Zn1 O5 C14 -16.9(5) . . . . ?
N2 Zn1 O13 C37 128.2(3) . . . . ?
N2 Zn1 N1 O3 43.6(3) . . . . ?
N2 Zn1 N1 C7 -132.3(4) . . . . ?
N2 O4 C11 C10 61.7(5) . . . . ?
N2 C12 C13 C14 -9.4(8) . . . . ?
N2 C12 C13 C22 172.8(5) . . . . ?
N3 Zn2 Ca1 Zn1 -11.36(16) . . . . ?
N3 Zn2 Ca1 O1 -155.33(18) . . . . ?
N3 Zn2 Ca1 O2 -56.0(3) . . . . ?
N3 Zn2 Ca1 O5 -18.09(18) . . . . ?
N3 Zn2 Ca1 O6 1.4(2) . . . . ?
N3 Zn2 Ca1 O9 137.7(2) . . . . ?
N3 Zn2 Ca1 O10 135.10(17) . . . . ?
N3 Zn2 Ca1 O11 -108.55(18) . . . . ?
N3 Zn2 Ca1 O14 58.87(18) . . . . ?
N3 Zn2 O6 Ca1 -178.84(17) . . . . ?
N3 Zn2 O6 C15 -38.2(4) . . . . ?
N3 Zn2 O9 Ca1 -88.8(3) . . . . ?
N3 Zn2 O9 C28 94.1(5) . . . . ?
N3 Zn2 O12 C35 133.7(4) . . . . ?
N3 Zn2 N4 O8 34.8(4) . . . . ?
N3 Zn2 N4 C26 -144.6(5) . . . . ?
N3 O7 C24 C25 51.9(5) . . . . ?
N4 Zn2 Ca1 Zn1 -157.12(17) . . . . ?
N4 Zn2 Ca1 O1 58.9(2) . . . . ?
N4 Zn2 Ca1 O2 158.3(3) . . . . ?
N4 Zn2 Ca1 O5 -163.9(2) . . . . ?
N4 Zn2 Ca1 O6 -144.3(2) . . . . ?
N4 Zn2 Ca1 O9 -8.1(2) . . . . ?
N4 Zn2 Ca1 O10 -10.7(2) . . . . ?
N4 Zn2 Ca1 O11 105.7(2) . . . . ?
N4 Zn2 Ca1 O14 -86.9(2) . . . . ?
N4 Zn2 O6 Ca1 92.0(3) . . . . ?
N4 Zn2 O6 C15 -127.4(4) . . . . ?
N4 Zn2 O9 Ca1 173.87(18) . . . . ?
N4 Zn2 O9 C28 -3.2(5) . . . . ?
N4 Zn2 O12 C35 -126.2(4) . . . . ?
N4 Zn2 N3 O7 12.9(3) . . . . ?
N4 Zn2 N3 C23 174.9(5) . . . . ?
N4 O8 C25 C24 -95.6(5) . . . . ?
N4 C26 C27 C28 -2.9(10) . . . . ?
N4 C26 C27 C32 178.6(6) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C6 C7 N1 -1.3(8) . . . . ?
C2 O1 C8 C9 -82.0(5) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
C2 C1 C6 C7 -175.0(5) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C4 C5 C6 C7 174.6(5) . . . . ?
C5 C6 C7 N1 -177.0(5) . . . . ?
C6 C1 C2 O1 -179.4(4) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C8 O1 C2 C1 -175.2(4) . . . . ?
C8 O1 C2 C3 5.9(7) . . . . ?
C10 O3 N1 Zn1 12.4(5) . . . . ?
C10 O3 N1 C7 -171.2(4) . . . . ?
C11 O4 N2 Zn1 -72.1(4) . . . . ?
C11 O4 N2 C12 123.0(4) . . . . ?
C12 C13 C14 O5 -5.0(8) . . . . ?
C12 C13 C14 C15 174.9(5) . . . . ?
C12 C13 C22 C17 -177.6(5) . . . . ?
C12 C13 C22 C21 4.2(8) . . . . ?
C13 C14 C15 O6 -174.3(5) . . . . ?
C13 C14 C15 C16 3.5(8) . . . . ?
C14 C13 C22 C17 4.6(8) . . . . ?
C14 C13 C22 C21 -173.7(5) . . . . ?
C14 C15 C16 C17 3.1(8) . . . . ?
C14 C15 C16 C23 -171.6(5) . . . . ?
C15 C16 C17 C18 171.1(5) . . . . ?
C15 C16 C17 C22 -5.8(8) . . . . ?
C15 C16 C23 N3 -24.1(8) . . . . ?
C16 C17 C18 C19 -178.6(6) . . . . ?
C16 C17 C22 C13 1.9(8) . . . . ?
C16 C17 C22 C21 -179.8(5) . . . . ?
C17 C16 C23 N3 161.2(5) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?
C18 C17 C22 C13 -175.1(5) . . . . ?
C18 C17 C22 C21 3.2(8) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
C20 C21 C22 C13 175.2(5) . . . . ?
C20 C21 C22 C17 -3.1(9) . . . . ?
C22 C13 C14 O5 172.8(5) . . . . ?
C22 C13 C14 C15 -7.3(8) . . . . ?
C22 C17 C18 C19 -1.7(9) . . . . ?
C23 C16 C17 C18 -14.2(8) . . . . ?
C23 C16 C17 C22 168.9(5) . . . . ?
C24 O7 N3 Zn2 -79.9(4) . . . . ?
C24 O7 N3 C23 115.4(5) . . . . ?
C25 O8 N4 Zn2 10.8(6) . . . . ?
C25 O8 N4 C26 -169.7(5) . . . . ?
C26 C27 C28 O9 3.0(9) . . . . ?
C26 C27 C28 C29 -179.0(5) . . . . ?
C26 C27 C32 C31 178.3(6) . . . . ?
C27 C28 C29 O10 -179.7(5) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C28 C27 C32 C31 -0.3(10) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C29 O10 C34 C33 -75.3(6) . . . . ?
C29 C30 C31 C32 0.0(10) . . . . ?
C30 C31 C32 C27 0.6(10) . . . . ?
C32 C27 C28 O9 -178.5(6) . . . . ?
C32 C27 C28 C29 -0.6(8) . . . . ?
C34 O10 C29 C28 177.7(4) . . . . ?
C34 O10 C29 C30 -3.2(8) . . . . ?

_olex2_date_sample_data_collection 2015-04-22
_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_20151017zy_d838_0m_sqd
_database_code_depnum_ccdc_archive 'CCDC 1564435'
_audit_update_record             
;
2017-07-25 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 N4 O14 Sr Zn2'
_chemical_formula_sum            'C38 H38 N4 O14 Sr Zn2'
_chemical_formula_weight         993.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5470(19)
_cell_length_b                   13.3336(19)
_cell_length_c                   15.453(2)
_cell_angle_alpha                111.202(5)
_cell_angle_beta                 101.075(5)
_cell_angle_gamma                100.367(5)
_cell_volume                     2275.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3314
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.277
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17270
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8426
_reflns_number_gt                6011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.023 0.000 0.000 498 128 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+0.3729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8426
_refine_ls_number_parameters     546
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1631(6) 0.2258(5) 0.2042(6) 0.137 Uani 1 1 d . . . . .
H1A H 0.1279 0.1467 0.1752 0.206 Uiso 1 1 calc R U . . .
H1B H 0.1342 0.2610 0.2573 0.206 Uiso 1 1 calc R U . . .
H1C H 0.1470 0.2560 0.1569 0.206 Uiso 1 1 calc R U . . .
C2 C 0.2792(5) 0.2454(4) 0.2378(5) 0.095(2) Uani 1 1 d . . . . .
H2A H 0.3082 0.2088 0.1843 0.114 Uiso 1 1 calc R U . . .
H2B H 0.2954 0.2138 0.2848 0.114 Uiso 1 1 calc R U . . .
C3 C 0.4469(4) 0.3931(3) 0.3319(3) 0.0467(11) Uani 1 1 d . . . . .
C4 C 0.5076(4) 0.3178(4) 0.3311(4) 0.0617(13) Uani 1 1 d . . . . .
H4A H 0.4732 0.2420 0.2942 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6198(5) 0.3524(4) 0.3843(4) 0.0725(16) Uani 1 1 d . . . . .
H5A H 0.6601 0.3001 0.3837 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6710(4) 0.4644(4) 0.4381(3) 0.0581(13) Uani 1 1 d . . . . .
H6A H 0.7463 0.4877 0.4740 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6115(3) 0.5439(3) 0.4396(3) 0.0413(10) Uani 1 1 d . . . . .
C8 C 0.4978(3) 0.5095(3) 0.3850(3) 0.0418(10) Uani 1 1 d . . . . .
C9 C 0.6747(3) 0.6582(4) 0.4954(3) 0.0435(10) Uani 1 1 d . . . . .
H9 H 0.7484 0.6713 0.5310 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7014(3) 0.9400(3) 0.5510(3) 0.0475(11) Uani 1 1 d . . . . .
H10A H 0.6442 0.9173 0.4905 0.057 Uiso 1 1 calc R U . . .
H10B H 0.7677 0.9903 0.5509 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6580(3) 1.0002(4) 0.6342(4) 0.0572(13) Uani 1 1 d . . . . .
H11A H 0.7208 1.0370 0.6924 0.069 Uiso 1 1 calc R U . . .
H11B H 0.6290 1.0580 0.6218 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3888(3) 0.9083(3) 0.5968(3) 0.0391(9) Uani 1 1 d . . . . .
H12 H 0.4047 0.9630 0.6591 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2718(3) 0.8640(3) 0.5406(3) 0.0348(9) Uani 1 1 d . . . . .
C14 C 0.2389(3) 0.7740(3) 0.4521(3) 0.0344(9) Uani 1 1 d . . . . .
C15 C 0.1211(3) 0.7304(3) 0.3954(3) 0.0341(9) Uani 1 1 d . . . . .
C16 C 0.0419(3) 0.7826(3) 0.4300(3) 0.0332(8) Uani 1 1 d . . . . .
C17 C 0.0742(3) 0.8708(3) 0.5260(3) 0.0328(8) Uani 1 1 d . . . . .
C18 C 0.1882(3) 0.9125(3) 0.5802(3) 0.0353(9) Uani 1 1 d . . . . .
C19 C 0.2157(4) 0.9990(4) 0.6748(3) 0.0576(13) Uani 1 1 d . . . . .
H19A H 0.2908 1.0297 0.7116 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1326(4) 1.0381(4) 0.7129(4) 0.0671(15) Uani 1 1 d . . . . .
H20A H 0.1526 1.0946 0.7748 0.081 Uiso 1 1 calc R U . . .
C21 C 0.0214(4) 0.9948(4) 0.6606(3) 0.0571(12) Uani 1 1 d . . . . .
H21A H -0.0340 1.0203 0.6874 0.068 Uiso 1 1 calc R U . . .
C22 C -0.0075(3) 0.9134(3) 0.5685(3) 0.0436(10) Uani 1 1 d . . . . .
H22A H -0.0831 0.8853 0.5328 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0707(3) 0.7541(3) 0.3684(3) 0.0412(10) Uani 1 1 d . . . . .
H23 H -0.1126 0.8055 0.3849 0.049 Uiso 1 1 calc R U . . .
C24 C -0.3167(3) 0.5960(4) 0.2422(3) 0.0557(12) Uani 1 1 d . . . . .
H24A H -0.3840 0.5991 0.2013 0.067 Uiso 1 1 calc R U . . .
H24B H -0.3225 0.6236 0.3079 0.067 Uiso 1 1 calc R U . . .
C25 C -0.3143(4) 0.4778(5) 0.2115(3) 0.0630(14) Uani 1 1 d . . . . .
H25A H -0.2508 0.4728 0.2553 0.076 Uiso 1 1 calc R U . . .
H25B H -0.3829 0.4342 0.2149 0.076 Uiso 1 1 calc R U . . .
C26 C -0.1866(4) 0.3836(4) 0.0269(3) 0.0579(13) Uani 1 1 d . . . . .
H26 H -0.2552 0.3554 -0.0208 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0904(4) 0.3617(4) -0.0048(3) 0.0510(11) Uani 1 1 d . . . . .
C28 C 0.0200(4) 0.3992(3) 0.0567(3) 0.0452(10) Uani 1 1 d . . . . .
C29 C 0.1073(4) 0.3682(4) 0.0162(3) 0.0557(12) Uani 1 1 d . . . . .
C31 C -0.0239(6) 0.2650(5) -0.1413(4) 0.0813(18) Uani 1 1 d . . . . .
H31A H -0.0379 0.2192 -0.2064 0.098 Uiso 1 1 calc R U . A 1
C32 C -0.1123(5) 0.2947(4) -0.1057(3) 0.0714(15) Uani 1 1 d . . . . .
H32A H -0.1849 0.2713 -0.1470 0.086 Uiso 1 1 calc R U . . .
C33' C 0.3012(10) 0.4035(10) 0.0315(8) 0.087(3) Uani 0.6 1 d D U P B 2
H33A H 0.3388(10) 0.4606(12) 0.0504(9) 0.104 Uiso 0.6 1 d DR U P B 2
H33B H 0.2744(10) 0.3878(10) -0.0202(10) 0.104 Uiso 0.6 1 d DR U P B 2
C34' C 0.3668(18) 0.3248(17) 0.0379(14) 0.161(8) Uani 0.5 1 d D U P B 2
H34A H 0.4221 0.3278 0.0031 0.241 Uiso 0.5 1 calc R U P B 2
H34B H 0.4041 0.3446 0.1045 0.241 Uiso 0.5 1 calc R U P B 2
H34C H 0.3173 0.2505 0.0103 0.241 Uiso 0.5 1 calc R U P B 2
C35 C 0.4849(5) 0.7831(5) 0.1817(4) 0.0854(19) Uani 1 1 d . . . . .
H35A H 0.5486 0.8478 0.2159 0.128 Uiso 1 1 calc R U . . .
H35B H 0.5062 0.7250 0.1361 0.128 Uiso 1 1 calc R U . . .
H35C H 0.4248 0.8024 0.1480 0.128 Uiso 1 1 calc R U . . .
C36 C 0.4455(4) 0.7426(4) 0.2528(3) 0.0526(12) Uani 1 1 d . . . . .
C37 C 0.0146(4) 0.4196(4) 0.3560(4) 0.0579(12) Uani 1 1 d . . . . .
C38 C -0.0134(5) 0.3545(6) 0.4141(5) 0.091(2) Uani 1 1 d . . . . .
H38A H -0.0924 0.3412 0.4099 0.137 Uiso 1 1 calc R U . . .
H38B H 0.0044 0.2843 0.3891 0.137 Uiso 1 1 calc R U . . .
H38C H 0.0300 0.3964 0.4805 0.137 Uiso 1 1 calc R U . . .
N1 N -0.1896(3) 0.4375(3) 0.1134(3) 0.0485(9) Uani 1 1 d . . . . .
N2 N -0.1182(3) 0.6614(3) 0.2911(2) 0.0444(8) Uani 1 1 d . . . . .
N3 N 0.4738(3) 0.8792(3) 0.5687(2) 0.0430(8) Uani 1 1 d . . . . .
N4 N 0.6393(3) 0.7451(3) 0.5010(2) 0.0420(8) Uani 1 1 d . . . . .
O1 O 0.2127(3) 0.4098(3) 0.0808(3) 0.0736(11) Uani 1 1 d . . . . .
O2 O 0.0453(2) 0.4603(2) 0.1499(2) 0.0482(7) Uani 1 1 d . . . . .
O3 O -0.3047(3) 0.4322(3) 0.1141(2) 0.0709(10) Uani 1 1 d . . . . .
O4 O -0.2216(2) 0.6680(3) 0.2384(2) 0.0516(8) Uani 1 1 d . . . . .
O5 O 0.0987(2) 0.6461(2) 0.31266(19) 0.0411(7) Uani 1 1 d . . . . .
O6 O 0.3067(2) 0.7219(2) 0.4124(2) 0.0458(7) Uani 1 1 d . . . . .
O7 O 0.5725(2) 0.9316(2) 0.6514(2) 0.0501(8) Uani 1 1 d . . . . .
O8 O 0.7298(2) 0.8436(2) 0.5582(2) 0.0531(8) Uani 1 1 d . . . . .
O9 O 0.4361(2) 0.5794(2) 0.3815(2) 0.0488(7) Uani 1 1 d . . . . .
O10 O 0.3353(3) 0.3649(2) 0.2823(2) 0.0589(9) Uani 1 1 d . . . . .
O11 O 0.3643(3) 0.6603(3) 0.2220(2) 0.0656(9) Uani 1 1 d . . . . .
O12 O 0.5030(2) 0.7978(2) 0.3415(2) 0.0513(8) Uani 1 1 d . . . . .
O13 O -0.0676(2) 0.4450(3) 0.3137(2) 0.0582(8) Uani 1 1 d . . . . .
O14 O 0.1116(3) 0.4445(3) 0.3528(3) 0.0667(9) Uani 1 1 d . . . . .
Sr1 Sr 0.23740(3) 0.53086(3) 0.27232(3) 0.04546(14) Uani 1 1 d . . . . .
Zn2 Zn 0.47403(4) 0.74559(4) 0.44222(3) 0.04036(14) Uani 1 1 d . . . . .
Zn1 Zn -0.04832(4) 0.52775(4) 0.23374(3) 0.03978(14) Uani 1 1 d . . . . .
C30 C 0.0834(6) 0.3026(5) -0.0817(4) 0.0767(17) Uani 1 1 d D . . C 1
H30A H 0.1318(9) 0.2859(5) -0.1036(5) 0.092 Uiso 1 1 d DR U . C 1
C34 C 0.3917(12) 0.4344(11) 0.0538(14) 0.139(7) Uani 0.5 1 d D U P B 1
H34D H 0.4529 0.4019 0.0432 0.208 Uiso 0.5 1 calc R U P B 1
H34E H 0.3617 0.4500 -0.0005 0.208 Uiso 0.5 1 calc R U P B 1
H34F H 0.4186 0.5027 0.1113 0.208 Uiso 0.5 1 calc R U P B 1
C33 C 0.3033(17) 0.3565(17) 0.0650(16) 0.109(7) Uani 0.4 1 d D U P B 1
H33C H 0.3326 0.3401 0.1197 0.131 Uiso 0.4 1 calc R U P B 1
H33D H 0.2754 0.2871 0.0073 0.131 Uiso 0.4 1 calc R U P B 1


_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
C1 C2 1.391(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O10 1.458(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.364(6) . ?
C3 O10 1.370(5) . ?
C3 C8 1.418(6) . ?
C4 C5 1.385(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.398(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.407(6) . ?
C7 C9 1.430(6) . ?
C8 O9 1.323(5) . ?
C9 N4 1.295(5) . ?
C9 H9 0.9300 . ?
C10 O8 1.430(5) . ?
C10 C11 1.509(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O7 1.411(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.296(5) . ?
C12 C13 1.443(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 C18 1.449(5) . ?
C14 O6 1.299(4) . ?
C14 C15 1.454(5) . ?
C15 O5 1.298(4) . ?
C15 C16 1.394(5) . ?
C16 C23 1.442(5) . ?
C16 C17 1.443(5) . ?
C17 C18 1.405(5) . ?
C17 C22 1.416(5) . ?
C18 C19 1.424(5) . ?
C19 C20 1.383(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 N2 1.305(5) . ?
C23 H23 0.9300 . ?
C24 O4 1.417(5) . ?
C24 C25 1.479(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O3 1.445(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N1 1.280(6) . ?
C26 C27 1.426(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(6) . ?
C27 C32 1.430(6) . ?
C28 O2 1.312(5) . ?
C28 C29 1.414(6) . ?
C29 O1 1.371(6) . ?
C29 C30 1.386(7) . ?
C31 C30 1.363(8) . ?
C31 C32 1.388(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33' O1 1.461(11) . ?
C33' C34' 1.464(9) . ?
C33' H33A 0.739(7) . ?
C33' H33B 0.739(7) . ?
C34' H34A 0.9600 . ?
C34' H34B 0.9600 . ?
C34' H34C 0.9600 . ?
C35 C36 1.512(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O11 1.226(5) . ?
C36 O12 1.280(5) . ?
C37 O14 1.218(5) . ?
C37 O13 1.278(5) . ?
C37 C38 1.503(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 O3 1.434(4) . ?
N1 Zn1 2.097(3) . ?
N2 O4 1.428(4) . ?
N2 Zn1 2.109(3) . ?
N3 O7 1.446(4) . ?
N3 Zn2 2.117(3) . ?
N4 O8 1.426(4) . ?
N4 Zn2 2.100(3) . ?
O1 C33 1.46(2) . ?
O1 Sr1 2.733(3) . ?
O2 Zn1 1.997(3) . ?
O2 Sr1 2.533(3) . ?
O5 Zn1 2.019(2) . ?
O5 Sr1 2.543(3) . ?
O6 Zn2 2.001(3) . ?
O6 Sr1 2.534(3) . ?
O9 Zn2 1.991(3) . ?
O9 Sr1 2.549(3) . ?
O10 Sr1 2.754(3) . ?
O11 Sr1 2.565(3) . ?
O12 Zn2 1.988(3) . ?
O13 Zn1 1.951(3) . ?
O14 Sr1 2.549(3) . ?
Sr1 Zn1 3.5095(8) . ?
Sr1 Zn2 3.5234(7) . ?
C30 H30A 0.778(10) . ?
C34 C33 1.459(10) . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 O10 110.9(5) . . ?
C1 C2 H2A 109.5 . . ?
O10 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
O10 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 O10 124.3(4) . . ?
C4 C3 C8 120.9(4) . . ?
O10 C3 C8 114.9(4) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 C9 115.9(4) . . ?
C8 C7 C9 124.1(4) . . ?
O9 C8 C7 123.7(4) . . ?
O9 C8 C3 118.6(4) . . ?
C7 C8 C3 117.7(4) . . ?
N4 C9 C7 126.3(4) . . ?
N4 C9 H9 116.9 . . ?
C7 C9 H9 116.9 . . ?
O8 C10 C11 111.0(4) . . ?
O8 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
O8 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O7 C11 C10 114.9(4) . . ?
O7 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
O7 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N3 C12 C13 126.3(4) . . ?
N3 C12 H12 116.8 . . ?
C13 C12 H12 116.8 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 C18 120.0(3) . . ?
C12 C13 C18 119.1(3) . . ?
O6 C14 C13 124.7(3) . . ?
O6 C14 C15 114.7(3) . . ?
C13 C14 C15 120.6(3) . . ?
O5 C15 C16 124.6(3) . . ?
O5 C15 C14 116.0(3) . . ?
C16 C15 C14 119.3(3) . . ?
C15 C16 C23 120.4(3) . . ?
C15 C16 C17 120.2(3) . . ?
C23 C16 C17 119.3(3) . . ?
C18 C17 C22 119.0(4) . . ?
C18 C17 C16 119.8(3) . . ?
C22 C17 C16 121.2(3) . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C13 119.7(3) . . ?
C19 C18 C13 122.6(3) . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C17 121.9(4) . . ?
C21 C22 H22A 119.0 . . ?
C17 C22 H22A 119.0 . . ?
N2 C23 C16 124.7(4) . . ?
N2 C23 H23 117.7 . . ?
C16 C23 H23 117.7 . . ?
O4 C24 C25 114.7(4) . . ?
O4 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
O4 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
O3 C25 C24 111.1(4) . . ?
O3 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O3 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C27 127.6(4) . . ?
N1 C26 H26 116.2 . . ?
C27 C26 H26 116.2 . . ?
C28 C27 C26 124.1(4) . . ?
C28 C27 C32 120.1(5) . . ?
C26 C27 C32 115.7(5) . . ?
O2 C28 C27 123.0(4) . . ?
O2 C28 C29 118.7(4) . . ?
C27 C28 C29 118.3(4) . . ?
O1 C29 C30 125.1(5) . . ?
O1 C29 C28 114.6(4) . . ?
C30 C29 C28 120.3(5) . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C27 119.2(5) . . ?
C31 C32 H32A 120.4 . . ?
C27 C32 H32A 120.4 . . ?
O1 C33' C34' 116.8(14) . . ?
O1 C33' H33A 107.2 . . ?
C34' C33' H33A 110.4 . . ?
O1 C33' H33B 107.7 . . ?
C34' C33' H33B 107.9 . . ?
H33A C33' H33B 106.4 . . ?
C33' C34' H34A 109.5 . . ?
C33' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
C33' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C36 O12 125.6(5) . . ?
O11 C36 C35 118.7(4) . . ?
O12 C36 C35 115.7(4) . . ?
O14 C37 O13 125.1(5) . . ?
O14 C37 C38 118.9(4) . . ?
O13 C37 C38 115.9(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 N1 O3 109.3(3) . . ?
C26 N1 Zn1 125.4(3) . . ?
O3 N1 Zn1 125.2(3) . . ?
C23 N2 O4 110.1(3) . . ?
C23 N2 Zn1 127.6(3) . . ?
O4 N2 Zn1 121.7(2) . . ?
C12 N3 O7 108.0(3) . . ?
C12 N3 Zn2 129.1(3) . . ?
O7 N3 Zn2 120.6(2) . . ?
C9 N4 O8 109.2(3) . . ?
C9 N4 Zn2 126.6(3) . . ?
O8 N4 Zn2 124.1(2) . . ?
C29 O1 C33' 111.5(6) . . ?
C29 O1 C33 122.4(9) . . ?
C29 O1 Sr1 119.7(3) . . ?
C33' O1 Sr1 127.2(5) . . ?
C33 O1 Sr1 112.7(9) . . ?
C28 O2 Zn1 131.6(3) . . ?
C28 O2 Sr1 127.4(3) . . ?
Zn1 O2 Sr1 100.88(11) . . ?
N1 O3 C25 111.4(3) . . ?
C24 O4 N2 111.8(3) . . ?
C15 O5 Zn1 129.2(2) . . ?
C15 O5 Sr1 121.8(2) . . ?
Zn1 O5 Sr1 99.96(10) . . ?
C14 O6 Zn2 135.6(2) . . ?
C14 O6 Sr1 122.8(2) . . ?
Zn2 O6 Sr1 101.30(10) . . ?
C11 O7 N3 111.1(3) . . ?
N4 O8 C10 111.1(3) . . ?
C8 O9 Zn2 131.5(3) . . ?
C8 O9 Sr1 126.9(2) . . ?
Zn2 O9 Sr1 101.11(11) . . ?
C3 O10 C2 114.8(4) . . ?
C3 O10 Sr1 119.4(2) . . ?
C2 O10 Sr1 125.8(3) . . ?
C36 O11 Sr1 143.7(3) . . ?
C36 O12 Zn2 120.9(3) . . ?
C37 O13 Zn1 122.0(3) . . ?
C37 O14 Sr1 143.4(3) . . ?
O2 Sr1 O6 123.42(9) . . ?
O2 Sr1 O5 63.62(8) . . ?
O6 Sr1 O5 60.73(8) . . ?
O2 Sr1 O9 172.64(9) . . ?
O6 Sr1 O9 63.87(9) . . ?
O5 Sr1 O9 123.72(8) . . ?
O2 Sr1 O14 77.44(10) . . ?
O6 Sr1 O14 94.50(11) . . ?
O5 Sr1 O14 72.01(10) . . ?
O9 Sr1 O14 103.82(10) . . ?
O2 Sr1 O11 106.42(10) . . ?
O6 Sr1 O11 72.73(10) . . ?
O5 Sr1 O11 98.05(10) . . ?
O9 Sr1 O11 74.03(10) . . ?
O14 Sr1 O11 166.77(11) . . ?
O2 Sr1 O1 59.47(9) . . ?
O6 Sr1 O1 146.55(11) . . ?
O5 Sr1 O1 116.94(10) . . ?
O9 Sr1 O1 114.21(10) . . ?
O14 Sr1 O1 117.18(11) . . ?
O11 Sr1 O1 74.84(10) . . ?
O2 Sr1 O10 114.28(9) . . ?
O6 Sr1 O10 119.15(9) . . ?
O5 Sr1 O10 151.57(10) . . ?
O9 Sr1 O10 59.29(8) . . ?
O14 Sr1 O10 79.83(10) . . ?
O11 Sr1 O10 109.10(11) . . ?
O1 Sr1 O10 79.30(11) . . ?
O2 Sr1 Zn1 33.98(6) . . ?
O6 Sr1 Zn1 94.46(6) . . ?
O5 Sr1 Zn1 34.51(6) . . ?
O9 Sr1 Zn1 152.34(7) . . ?
O14 Sr1 Zn1 58.65(7) . . ?
O11 Sr1 Zn1 117.71(8) . . ?
O1 Sr1 Zn1 93.38(7) . . ?
O10 Sr1 Zn1 128.77(6) . . ?
O2 Sr1 Zn2 152.59(7) . . ?
O6 Sr1 Zn2 33.85(6) . . ?
O5 Sr1 Zn2 94.08(6) . . ?
O9 Sr1 Zn2 33.67(6) . . ?
O14 Sr1 Zn2 112.22(8) . . ?
O11 Sr1 Zn2 58.73(7) . . ?
O1 Sr1 Zn2 127.40(7) . . ?
O10 Sr1 Zn2 92.95(6) . . ?
Zn1 Sr1 Zn2 128.241(17) . . ?
O12 Zn2 O9 106.76(13) . . ?
O12 Zn2 O6 99.23(12) . . ?
O9 Zn2 O6 84.67(11) . . ?
O12 Zn2 N4 98.30(13) . . ?
O9 Zn2 N4 87.47(12) . . ?
O6 Zn2 N4 162.23(13) . . ?
O12 Zn2 N3 111.55(13) . . ?
O9 Zn2 N3 141.10(13) . . ?
O6 Zn2 N3 82.88(11) . . ?
N4 Zn2 N3 93.43(13) . . ?
O12 Zn2 Sr1 90.67(8) . . ?
O9 Zn2 Sr1 45.22(8) . . ?
O6 Zn2 Sr1 44.85(7) . . ?
N4 Zn2 Sr1 132.09(9) . . ?
N3 Zn2 Sr1 126.57(9) . . ?
O13 Zn1 O2 107.22(13) . . ?
O13 Zn1 O5 102.38(12) . . ?
O2 Zn1 O5 83.54(11) . . ?
O13 Zn1 N1 101.48(14) . . ?
O2 Zn1 N1 87.48(13) . . ?
O5 Zn1 N1 156.06(13) . . ?
O13 Zn1 N2 103.32(14) . . ?
O2 Zn1 N2 148.56(13) . . ?
O5 Zn1 N2 82.82(12) . . ?
N1 Zn1 N2 93.72(13) . . ?
O13 Zn1 Sr1 90.55(9) . . ?
O2 Zn1 Sr1 45.14(8) . . ?
O5 Zn1 Sr1 45.53(7) . . ?
N1 Zn1 Sr1 132.33(10) . . ?
N2 Zn1 Sr1 128.34(9) . . ?
C31 C30 C29 121.5(5) . . ?
C31 C30 H30A 118.7 . . ?
C29 C30 H30A 119.9 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C34 C33 O1 107.3(16) . . ?
C34 C33 H33C 110.3 . . ?
O1 C33 H33C 110.3 . . ?
C34 C33 H33D 110.3 . . ?
O1 C33 H33D 110.3 . . ?
H33C C33 H33D 108.5 . . ?

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
O10 C3 C4 C5 -178.9(5) . . . . ?
C8 C3 C4 C5 2.0(8) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C5 C6 C7 C9 -177.8(5) . . . . ?
C6 C7 C8 O9 -179.1(4) . . . . ?
C9 C7 C8 O9 -2.0(7) . . . . ?
C6 C7 C8 C3 1.7(6) . . . . ?
C9 C7 C8 C3 178.9(4) . . . . ?
C4 C3 C8 O9 178.3(4) . . . . ?
O10 C3 C8 O9 -0.9(6) . . . . ?
C4 C3 C8 C7 -2.5(6) . . . . ?
O10 C3 C8 C7 178.3(4) . . . . ?
C6 C7 C9 N4 174.5(4) . . . . ?
C8 C7 C9 N4 -2.8(7) . . . . ?
O8 C10 C11 O7 -49.7(5) . . . . ?
N3 C12 C13 C14 7.6(7) . . . . ?
N3 C12 C13 C18 -174.9(4) . . . . ?
C12 C13 C14 O6 0.4(6) . . . . ?
C18 C13 C14 O6 -177.1(4) . . . . ?
C12 C13 C14 C15 -179.4(4) . . . . ?
C18 C13 C14 C15 3.2(6) . . . . ?
O6 C14 C15 O5 -0.4(5) . . . . ?
C13 C14 C15 O5 179.4(4) . . . . ?
O6 C14 C15 C16 -177.9(4) . . . . ?
C13 C14 C15 C16 1.9(6) . . . . ?
O5 C15 C16 C23 -8.3(6) . . . . ?
C14 C15 C16 C23 169.0(4) . . . . ?
O5 C15 C16 C17 175.7(4) . . . . ?
C14 C15 C16 C17 -7.0(6) . . . . ?
C15 C16 C17 C18 7.2(6) . . . . ?
C23 C16 C17 C18 -168.9(4) . . . . ?
C15 C16 C17 C22 -170.2(4) . . . . ?
C23 C16 C17 C22 13.7(6) . . . . ?
C22 C17 C18 C19 -2.1(6) . . . . ?
C16 C17 C18 C19 -179.5(4) . . . . ?
C22 C17 C18 C13 175.4(4) . . . . ?
C16 C17 C18 C13 -2.1(6) . . . . ?
C14 C13 C18 C17 -3.0(6) . . . . ?
C12 C13 C18 C17 179.5(4) . . . . ?
C14 C13 C18 C19 174.3(4) . . . . ?
C12 C13 C18 C19 -3.2(6) . . . . ?
C17 C18 C19 C20 1.9(7) . . . . ?
C13 C18 C19 C20 -175.5(5) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C19 C20 C21 C22 -1.5(8) . . . . ?
C20 C21 C22 C17 1.3(7) . . . . ?
C18 C17 C22 C21 0.6(6) . . . . ?
C16 C17 C22 C21 178.0(4) . . . . ?
C15 C16 C23 N2 20.9(6) . . . . ?
C17 C16 C23 N2 -163.1(4) . . . . ?
O4 C24 C25 O3 -57.8(5) . . . . ?
N1 C26 C27 C28 -1.2(8) . . . . ?
N1 C26 C27 C32 177.3(5) . . . . ?
C26 C27 C28 O2 -1.2(7) . . . . ?
C32 C27 C28 O2 -179.7(4) . . . . ?
C26 C27 C28 C29 177.9(4) . . . . ?
C32 C27 C28 C29 -0.5(7) . . . . ?
O2 C28 C29 O1 -1.8(6) . . . . ?
C27 C28 C29 O1 179.0(4) . . . . ?
O2 C28 C29 C30 179.2(4) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C30 C31 C32 C27 -2.4(9) . . . . ?
C28 C27 C32 C31 1.7(8) . . . . ?
C26 C27 C32 C31 -176.8(5) . . . . ?
C27 C26 N1 O3 -175.5(4) . . . . ?
C27 C26 N1 Zn1 8.1(7) . . . . ?
C16 C23 N2 O4 -170.3(3) . . . . ?
C16 C23 N2 Zn1 0.3(6) . . . . ?
C13 C12 N3 O7 -171.7(4) . . . . ?
C13 C12 N3 Zn2 -8.9(6) . . . . ?
C7 C9 N4 O8 -175.8(4) . . . . ?
C7 C9 N4 Zn2 6.9(6) . . . . ?
C28 C29 O1 C33' -163.1(6) . . . . ?
C30 C29 O1 C33 -25.2(11) . . . . ?
C28 C29 O1 C33 155.9(10) . . . . ?
C30 C29 O1 Sr1 -177.6(4) . . . . ?
C28 C29 O1 Sr1 3.5(5) . . . . ?
C34' C33' O1 C29 -111.8(13) . . . . ?
C34' C33' O1 Sr1 82.8(14) . . . . ?
C27 C28 O2 Zn1 -4.4(6) . . . . ?
C29 C28 O2 Zn1 176.5(3) . . . . ?
C27 C28 O2 Sr1 178.1(3) . . . . ?
C29 C28 O2 Sr1 -1.0(6) . . . . ?
C26 N1 O3 C25 171.7(4) . . . . ?
Zn1 N1 O3 C25 -11.9(5) . . . . ?
C24 C25 O3 N1 96.4(4) . . . . ?
C25 C24 O4 N2 -53.8(5) . . . . ?
C23 N2 O4 C24 -110.6(4) . . . . ?
Zn1 N2 O4 C24 78.2(4) . . . . ?
C16 C15 O5 Zn1 -26.3(6) . . . . ?
C14 C15 O5 Zn1 156.3(3) . . . . ?
C16 C15 O5 Sr1 -166.3(3) . . . . ?
C14 C15 O5 Sr1 16.3(4) . . . . ?
C13 C14 O6 Zn2 -7.1(6) . . . . ?
C15 C14 O6 Zn2 172.7(3) . . . . ?
C13 C14 O6 Sr1 164.3(3) . . . . ?
C15 C14 O6 Sr1 -15.9(5) . . . . ?
C10 C11 O7 N3 -61.5(5) . . . . ?
C12 N3 O7 C11 -121.6(4) . . . . ?
Zn2 N3 O7 C11 74.0(4) . . . . ?
C9 N4 O8 C10 168.7(4) . . . . ?
Zn2 N4 O8 C10 -13.9(4) . . . . ?
C11 C10 O8 N4 96.2(4) . . . . ?
C7 C8 O9 Zn2 1.9(6) . . . . ?
C3 C8 O9 Zn2 -179.0(3) . . . . ?
C7 C8 O9 Sr1 172.8(3) . . . . ?
C3 C8 O9 Sr1 -8.0(5) . . . . ?
C4 C3 O10 C2 8.2(7) . . . . ?
C8 C3 O10 C2 -172.6(4) . . . . ?
C4 C3 O10 Sr1 -171.1(4) . . . . ?
C8 C3 O10 Sr1 8.1(5) . . . . ?
C1 C2 O10 C3 169.4(6) . . . . ?
C1 C2 O10 Sr1 -11.4(9) . . . . ?
O12 C36 O11 Sr1 1.4(9) . . . . ?
C35 C36 O11 Sr1 -180.0(4) . . . . ?
O11 C36 O12 Zn2 5.8(6) . . . . ?
C35 C36 O12 Zn2 -172.8(4) . . . . ?
O14 C37 O13 Zn1 1.1(7) . . . . ?
C38 C37 O13 Zn1 -179.2(4) . . . . ?
O13 C37 O14 Sr1 -7.2(10) . . . . ?
C38 C37 O14 Sr1 173.1(4) . . . . ?
C32 C31 C30 C29 2.0(9) . . . . ?
O1 C29 C30 C31 -179.6(5) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C29 O1 C33 C34 115.1(15) . . . . ?
Sr1 O1 C33 C34 -90.7(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C30 H30A O4 0.78 2.75 3.327(6) 132.8 2_565
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .
C1 H1B O14 0.96 2.46 3.256(8) 140.4 .
C10 H10A O12 0.97 2.40 3.323(5) 159.6 .
C25 H25A O13 0.97 2.45 3.373(6) 159.5 .
C34 H34F O11 0.96 2.48 3.315(15) 145.0 .
C33 H33C O10 0.97 2.41 3.26(2) 147.0 .

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.072

