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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1055172'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            CalciumMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72.50 H54.50 Ca3.50 N2.50 O23'
_chemical_formula_weight         1468.96

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.281(4)
_cell_length_b                   20.849(3)
_cell_length_c                   30.699(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.994(9)
_cell_angle_gamma                90
_cell_volume                     18098(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             6088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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            75149
_diffrn_reflns_av_unetI/netI     0.2646
_diffrn_reflns_av_R_equivalents  0.2351
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             21771
_reflns_number_gt                8260
_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1324P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21771
_refine_ls_number_parameters     941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2647
_refine_ls_R_factor_gt           0.1250
_refine_ls_wR_factor_ref         0.2952
_refine_ls_wR_factor_gt          0.2347
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_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

Ca1 Ca 0.5098 0.7380 0.3128 0.027 Uani 1 1 d . . . . .
Ca2 Ca 0.5406 0.7088 0.4308 0.028 Uani 1 1 d . . . . .
Ca3 Ca 0.6239 0.8285 0.4863 0.039 Uani 1 1 d . . . . .
Ca4 Ca 0.4710 0.5844 0.4967 0.060 Uani 0.5 1 d . . P . .
O1 O 0.4443 0.8140 0.3091 0.050 Uani 1 1 d . . . . .
O2 O 0.5544 0.7612 0.2525 0.051 Uani 1 1 d . . . . .
O3 O 0.5393 0.8192 0.3619 0.036 Uani 1 1 d . . . . .
O4 O 0.4938 0.6377 0.2858 0.051 Uani 1 1 d . . . . .
O5 O 0.5704 0.6864 0.3536 0.041 Uani 1 1 d . . . . .
O6 O 0.5891 0.6220 0.4080 0.064 Uani 1 1 d . . . . .
O7 O 0.5875 0.8048 0.4186 0.036 Uani 1 1 d . . . . .
O8 O 0.4903 0.7812 0.4695 0.067 Uani 1 1 d . . . . .
H8A H 0.4680 0.7992 0.4518 0.100 Uiso 1 1 d R U . . .
H8B H 0.5069 0.8140 0.4817 0.100 Uiso 1 1 d R U . . .
O9 O 0.5942 0.7242 0.4948 0.042 Uani 1 1 d . . . . .
O10 O 0.4699 0.6349 0.4272 0.062 Uani 1 1 d . . . . .
O11 O 0.7001 0.7918 0.4684 0.064 Uani 1 1 d . . . . .
H11A H 0.6999 0.7499 0.4615 0.096 Uiso 1 1 d R U . . .
H11B H 0.7207 0.7968 0.4907 0.096 Uiso 1 1 d R U . . .
O12 O 0.6381 0.9360 0.4713 0.097 Uani 1 1 d . . . . .
H12A H 0.6124 0.9745 0.4729 0.145 Uiso 1 1 d R U . . .
H12B H 0.6707 0.9585 0.4610 0.145 Uiso 1 1 d R U . . .
O13 O 0.5520 0.8635 0.5146 0.057 Uani 1 1 d . . . . .
O14 O 0.4714 0.7135 0.3802 0.036 Uani 1 1 d . . . . .
O15 O 0.5432 0.6460 0.5016 0.047 Uani 1 1 d . . . . .
O16 O 0.5334 0.9552 0.5434 0.234 Uani 1 1 d . . . . .
O17 O 0.6623 0.8424 0.5521 0.064 Uani 1 1 d . . . . .
O18 O 0.7356 0.8077 0.5501 0.077 Uani 1 1 d . . . . .
C80 C 0.5213 0.4925 0.4151 0.187 Uani 1 1 d . . . . .
O19 O 0.4352 0.6863 0.5206 0.306 Uani 1 1 d . . . . .
H H 0.4334 0.7887 0.5027 0.459 Uiso 1 1 d R U . . .
HA H 0.4307 0.7536 0.5788 0.459 Uiso 1 1 d R U . . .
H19A H 0.4037 0.7108 0.5698 0.459 Uiso 1 1 d R U . . .
H19B H 0.3891 0.7382 0.4990 0.459 Uiso 1 1 d R U . . .
O20 O 0.3985 0.5274 0.4898 0.176 Uani 1 1 d . . . . .
C54 C 0.5402 0.8967 0.5464 0.085 Uani 1 1 d . . . . .
C55 C 0.5323 0.8655 0.5897 0.061 Uani 1 1 d . . . . .
C60 C 0.5113 0.8940 0.6218 0.241 Uani 1 1 d . . . . .
H60 H 0.5011 0.9361 0.6182 0.290 Uiso 1 1 calc R U . . .
C59 C 0.5034 0.8621 0.6632 0.202 Uani 1 1 d . . . . .
H59 H 0.4874 0.8834 0.6851 0.242 Uiso 1 1 calc R U . . .
C58 C 0.5184 0.8035 0.6697 0.072 Uani 1 1 d . . . . .
C61 C 0.5091 0.7697 0.7116 0.078 Uani 1 1 d . . . . .
C63 C 0.5095 0.7015 0.7127 0.072 Uani 1 1 d . . . . .
H63 H 0.5165 0.6791 0.6874 0.087 Uiso 1 1 calc R U . . .
C64 C 0.5000 0.6676 0.7500 0.063 Uani 1 2 d S T P . .
C65 C 0.5000 0.5969 0.7500 0.052 Uani 1 2 d S T P . .
C66 C 0.4957 0.5610 0.7117 0.063 Uani 1 1 d . . . . .
H66 H 0.4927 0.5825 0.6853 0.076 Uiso 1 1 calc R U . . .
C67 C 0.4958 0.4960 0.7116 0.055 Uani 1 1 d . . . . .
H67 H 0.4930 0.4742 0.6853 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5000 0.5385 0.2500 0.045 Uani 1 2 d S T P . .
C19 C 0.5000 0.6097 0.2500 0.040 Uani 1 2 d S T P . .
C53 C 0.5794 0.6168 0.5864 0.060 Uani 1 1 d . . . . .
H53 H 0.5509 0.5977 0.5783 0.073 Uiso 1 1 calc R U . . .
C52 C 0.6005 0.6026 0.6266 0.061 Uani 1 1 d . . . . .
H52 H 0.5850 0.5751 0.6454 0.073 Uiso 1 1 calc R U . . .
C51 C 0.6435 0.6277 0.6395 0.043 Uani 1 1 d . . . . .
C11 C 0.1662 0.8888 0.1825 0.047 Uani 1 1 d . . . . .
C12 C 0.1452 0.9325 0.2105 0.045 Uani 1 1 d . . . . .
H12 H 0.1164 0.9511 0.2026 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1666 0.9489 0.2502 0.046 Uani 1 1 d . . . . .
C15 C 0.1452 0.9972 0.2796 0.042 Uani 1 1 d . . . . .
C17 C 0.1249 1.0527 0.2643 0.042 Uani 1 1 d . . . . .
H17 H 0.1229 1.0598 0.2344 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1073 1.0984 0.2925 0.036 Uani 1 1 d . . . . .
H18 H 0.0944 1.1363 0.2816 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6088 0.5878 0.3369 0.037 Uani 1 1 d . . . . .
C24 C 0.5885 0.6347 0.3681 0.038 Uani 1 1 d . . . . .
C56 C 0.5452 0.8057 0.5969 0.117 Uani 1 1 d . . . . .
H56 H 0.5587 0.7824 0.5745 0.141 Uiso 1 1 calc R U . . .
C57 C 0.5394 0.7769 0.6367 0.157 Uani 1 1 d . . . . .
H57 H 0.5513 0.7356 0.6404 0.189 Uiso 1 1 calc R U . . .
C1 C 0.4253 0.7958 0.2741 0.035 Uani 1 1 d . . . . .
C47 C 0.5782 0.6768 0.5156 0.036 Uani 1 1 d . . . . .
C29 C 0.3787 0.6868 0.3514 0.049 Uani 1 1 d . . . . .
H29 H 0.3898 0.7282 0.3467 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4049 0.6445 0.3775 0.040 Uani 1 1 d . . . . .
C27 C 0.4518 0.6651 0.3960 0.039 Uani 1 1 d . . . . .
C33 C 0.3877 0.5833 0.3850 0.047 Uani 1 1 d . . . . .
H33 H 0.4044 0.5552 0.4030 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3453 0.5639 0.3654 0.051 Uani 1 1 d . . . . .
H32 H 0.3340 0.5227 0.3705 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3193 0.6051 0.3383 0.045 Uani 1 1 d . . . . .
C34 C 0.2762 0.5830 0.3146 0.045 Uani 1 1 d . . . . .
C39 C 0.2448 0.5384 0.3325 0.052 Uani 1 1 d . . . . .
H39 H 0.2502 0.5232 0.3606 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2055 0.5165 0.3086 0.055 Uani 1 1 d . . . . .
C37 C 0.1980 0.5395 0.2671 0.055 Uani 1 1 d . . . . .
H37 H 0.1719 0.5249 0.2512 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2283 0.5840 0.2480 0.049 Uani 1 1 d . . . . .
C35 C 0.2671 0.6042 0.2720 0.048 Uani 1 1 d . . . . .
H35 H 0.2881 0.6330 0.2594 0.057 Uiso 1 1 calc R U . . .
C72 C 0.7214 0.8931 0.7024 0.049 Uani 1 1 d . . . . .
C40 C 0.1720 0.4701 0.3283 0.053 Uani 1 1 d . . . . .
C42 C 0.1885 0.4242 0.3592 0.048 Uani 1 1 d . . . . .
H42 H 0.2203 0.4237 0.3676 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1577 0.3804 0.3766 0.041 Uani 1 1 d . . . . .
H43 H 0.1688 0.3515 0.3975 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6107 0.8785 0.3637 0.037 Uani 1 1 d . . . . .
C21 C 0.5767 0.8306 0.3821 0.033 Uani 1 1 d . . . . .
C23 C 0.5945 0.9223 0.3331 0.062 Uani 1 1 d . . . . .
H23 H 0.5628 0.9217 0.3243 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1247 0.4672 0.3155 0.068 Uani 1 1 d . . . . .
H41 H 0.1131 0.4959 0.2947 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3361 0.6674 0.3325 0.051 Uani 1 1 d . . . . .
H30 H 0.3186 0.6963 0.3157 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3749 0.8144 0.2641 0.042 Uani 1 1 d . . . . .
C8 C 0.3489 0.7868 0.2308 0.047 Uani 1 1 d . . . . .
H8 H 0.3629 0.7554 0.2137 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3030 0.8042 0.2220 0.053 Uani 1 1 d . . . . .
H6 H 0.2859 0.7826 0.2004 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2809 0.8544 0.2453 0.050 Uani 1 1 d . . . . .
C9 C 0.2331 0.8792 0.2341 0.048 Uani 1 1 d . . . . .
C14 C 0.2104 0.9217 0.2608 0.051 Uani 1 1 d . . . . .
H14 H 0.2249 0.9330 0.2871 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2096 0.8631 0.1943 0.051 Uani 1 1 d . . . . .
H10 H 0.2239 0.8343 0.1755 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3074 0.8806 0.2796 0.084 Uani 1 1 d . . . . .
H4 H 0.2936 0.9118 0.2969 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3536 0.8619 0.2890 0.075 Uani 1 1 d . . . . .
H3 H 0.3703 0.8811 0.3118 0.091 Uiso 1 1 calc R U . . .
C50 C 0.6653 0.6686 0.6103 0.085 Uani 1 1 d . . . . .
H50 H 0.6947 0.6860 0.6175 0.102 Uiso 1 1 calc R U . . .
C49 C 0.6439 0.6840 0.5707 0.075 Uani 1 1 d . . . . .
H49 H 0.6592 0.7117 0.5518 0.090 Uiso 1 1 calc R U . . .
C48 C 0.6011 0.6594 0.5587 0.036 Uani 1 1 d . . . . .
C16 C 0.1472 0.9872 0.3242 0.052 Uani 1 1 d . . . . .
H16 H 0.1610 0.9499 0.3352 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6289 0.5321 0.3527 0.053 Uani 1 1 d . . . . .
H26 H 0.6302 0.5245 0.3825 0.064 Uiso 1 1 calc R U . . .
C68 C 0.7018 0.8323 0.5691 0.049 Uani 1 1 d . . . . .
C69 C 0.7084 0.8516 0.6160 0.050 Uani 1 1 d . . . . .
C74 C 0.6702 0.8669 0.6412 0.067 Uani 1 1 d . . . . .
H74 H 0.6398 0.8636 0.6293 0.081 Uiso 1 1 calc R U . . .
C73 C 0.6761 0.8869 0.6832 0.072 Uani 1 1 d . . . . .
H73 H 0.6496 0.8966 0.6996 0.086 Uiso 1 1 calc R U . . .
C71 C 0.7597 0.8758 0.6778 0.055 Uani 1 1 d . . . . .
H71 H 0.7900 0.8784 0.6899 0.066 Uiso 1 1 calc R U . . .
C70 C 0.7537 0.8547 0.6349 0.052 Uani 1 1 d . . . . .
H70 H 0.7798 0.8426 0.6189 0.063 Uiso 1 1 calc R U . . .
C62 C 0.5000 0.8011 0.7500 0.086 Uani 1 2 d S T P . .
H62 H 0.5000 0.8457 0.7500 0.103 Uiso 1 2 calc R U P . .
N1 N 0.3334 0.4652 0.5011 0.146 Uani 1 1 d . . . . .
C46 C 0.3174 0.4145 0.5273 0.151 Uani 1 1 d . . . . .
H46A H 0.2835 0.4151 0.5280 0.226 Uiso 1 1 calc R U . . .
H46B H 0.3300 0.4194 0.5563 0.226 Uiso 1 1 calc R U . . .
H46C H 0.3278 0.3744 0.5154 0.226 Uiso 1 1 calc R U . . .
C45 C 0.3061 0.5022 0.4696 0.383 Uani 1 1 d . . . . .
H45A H 0.2852 0.5305 0.4847 0.574 Uiso 1 1 calc R U . . .
H45B H 0.2880 0.4737 0.4514 0.574 Uiso 1 1 calc R U . . .
H45C H 0.3272 0.5269 0.4521 0.574 Uiso 1 1 calc R U . . .
C44 C 0.3789 0.4858 0.5080 0.126 Uani 1 1 d . . . . .
H44 H 0.3962 0.4645 0.5296 0.151 Uiso 1 1 calc R U . . .
O100 O 0.5011 0.9270 0.4333 0.173 Uani 1 1 d G . . . .
O101 O 0.4595 0.8403 0.3917 0.084 Uani 1 1 d G . . . .
O21 O 0.5077 0.5038 0.4541 0.179 Uani 1 1 d . . . . .
N2 N 0.5428 0.4303 0.4195 0.173 Uani 1 1 d . . . . .
C82 C 0.5964 1.1064 0.4691 0.318 Uani 0.5 1 d . . P . .
N3 N 0.6206 1.0420 0.4583 0.050 Uani 0.5 1 d . . P . .
C83 C 0.6640 1.0588 0.4313 0.050 Uani 0.5 1 d . . P . .


_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
Ca1 O4 2.2920 . ?
Ca1 O2 2.3097 . ?
Ca1 O5 2.3645 . ?
Ca1 O3 2.4054 . ?
Ca1 O14 2.4059 . ?
Ca1 O1 2.4377 . ?
Ca1 O2 2.7252 2_655 ?
Ca1 C1 2.9114 . ?
Ca1 Ca2 3.7591 . ?
Ca1 Ca1 3.8873 2_655 ?
Ca2 O6 2.3824 . ?
Ca2 O8 2.4027 . ?
Ca2 O7 2.4328 . ?
Ca2 O14 2.4788 . ?
Ca2 O9 2.4822 . ?
Ca2 O10 2.5258 . ?
Ca2 O15 2.5398 . ?
Ca2 O5 2.5708 . ?
Ca2 C24 2.8316 . ?
Ca2 C27 2.8596 . ?
Ca2 C47 2.8755 . ?
Ca2 O3 3.1247 . ?
Ca3 O17 2.2954 . ?
Ca3 O12 2.3251 . ?
Ca3 O13 2.3426 . ?
Ca3 O9 2.3468 . ?
Ca3 O7 2.3570 . ?
Ca3 O11 2.3615 . ?
Ca4 O20 2.3742 . ?
Ca4 O21 2.3778 . ?
Ca4 O10 2.3795 . ?
Ca4 O15 2.4152 . ?
Ca4 O21 2.4499 5_666 ?
Ca4 O19 2.4716 . ?
Ca4 N2 2.6272 5_666 ?
Ca4 C80 3.1508 5_666 ?
Ca4 Ca4 3.8863 5_666 ?
O1 C1 1.2534 . ?
O2 C1 1.2393 2_655 ?
O2 Ca1 2.7252 2_655 ?
O3 C21 1.2415 . ?
O4 C19 1.2592 . ?
O5 C24 1.2694 . ?
O6 C24 1.2531 . ?
O7 C21 1.2734 . ?
O9 C47 1.2645 . ?
O10 C27 1.2465 . ?
O13 C54 1.2463 . ?
O14 C27 1.2541 . ?
O15 C47 1.2504 . ?
O16 C54 1.2370 . ?
O17 C68 1.2416 . ?
O18 C68 1.2402 . ?
C80 O21 1.2836 . ?
C80 N2 1.4391 . ?
C80 Ca4 3.1509 5_666 ?
O20 C44 1.1769 . ?
C54 C55 1.5004 . ?
C55 C60 1.3024 . ?
C55 C56 1.3159 . ?
C60 C59 1.4538 . ?
C59 C58 1.3080 . ?
C58 C57 1.3066 . ?
C58 C61 1.4939 . ?
C61 C62 1.3762 . ?
C61 C63 1.4222 . ?
C63 C64 1.3754 . ?
C64 C63 1.3754 2_656 ?
C64 C65 1.4732 . ?
C65 C66 1.3976 2_656 ?
C65 C66 1.3976 . ?
C66 C67 1.3552 . ?
C67 C20 1.3835 5_666 ?
C20 C67 1.3835 6_565 ?
C20 C67 1.3835 5_666 ?
C20 C19 1.4833 . ?
C19 O4 1.2593 2_655 ?
C53 C48 1.3798 . ?
C53 C52 1.3933 . ?
C52 C51 1.3762 . ?
C51 C50 1.3888 . ?
C51 C11 1.4959 8_566 ?
C11 C10 1.3815 . ?
C11 C12 1.3947 . ?
C11 C51 1.4958 8_465 ?
C12 C13 1.3946 . ?
C13 C14 1.3946 . ?
C13 C15 1.4873 . ?
C15 C17 1.3730 . ?
C15 C16 1.3845 . ?
C17 C18 1.3864 . ?
C18 C25 1.3812 3_455 ?
C25 C26 1.3763 . ?
C25 C18 1.3813 3_545 ?
C25 C24 1.4900 . ?
C56 C57 1.3745 . ?
C1 O2 1.2393 2_655 ?
C1 C2 1.5025 . ?
C47 C48 1.5068 . ?
C29 C30 1.3862 . ?
C29 C28 1.3962 . ?
C28 C33 1.3860 . ?
C28 C27 1.4987 . ?
C33 C32 1.3914 . ?
C32 C31 1.3981 . ?
C31 C30 1.3960 . ?
C31 C34 1.4813 . ?
C34 C35 1.4022 . ?
C34 C39 1.4030 . ?
C39 C38 1.3973 . ?
C38 C37 1.3733 . ?
C38 C40 1.4898 . ?
C37 C36 1.3987 . ?
C36 C35 1.3770 . ?
C36 C72 1.4912 8_465 ?
C72 C71 1.3798 . ?
C72 C73 1.4048 . ?
C72 C36 1.4911 8_566 ?
C40 C41 1.3902 . ?
C40 C42 1.4205 . ?
C42 C43 1.3768 . ?
C43 C22 1.3835 3_445 ?
C22 C23 1.3814 . ?
C22 C43 1.3836 3 ?
C22 C21 1.5019 . ?
C23 C41 1.3842 3 ?
C41 C23 1.3842 3_445 ?
C2 C8 1.3749 . ?
C2 C3 1.3934 . ?
C8 C6 1.3724 . ?
C6 C5 1.4169 . ?
C5 C4 1.3939 . ?
C5 C9 1.4823 . ?
C9 C14 1.3738 . ?
C9 C10 1.4226 . ?
C4 C3 1.3877 . ?
C50 C49 1.3874 . ?
C49 C48 1.3607 . ?
C16 C26 1.3880 3_455 ?
C26 C16 1.3880 3_545 ?
C68 C69 1.5035 . ?
C69 C74 1.3760 . ?
C69 C70 1.3992 . ?
C74 C73 1.3639 . ?
C71 C70 1.3960 . ?
C62 C61 1.3763 2_656 ?
N1 C44 1.3692 . ?
N1 C46 1.4083 . ?
N1 C45 1.4471 . ?
O21 Ca4 2.4500 5_666 ?
N2 Ca4 2.6273 5_666 ?
C82 N3 1.5463 . ?
N3 C83 1.5334 . ?

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
O4 Ca1 O2 90.4 . . ?
O4 Ca1 O5 85.0 . . ?
O2 Ca1 O5 96.8 . . ?
O4 Ca1 O3 158.9 . . ?
O2 Ca1 O3 99.6 . . ?
O5 Ca1 O3 75.4 . . ?
O4 Ca1 O14 91.6 . . ?
O2 Ca1 O14 173.6 . . ?
O5 Ca1 O14 77.4 . . ?
O3 Ca1 O14 76.6 . . ?
O4 Ca1 O1 115.6 . . ?
O2 Ca1 O1 104.6 . . ?
O5 Ca1 O1 149.7 . . ?
O3 Ca1 O1 80.0 . . ?
O14 Ca1 O1 79.9 . . ?
O4 Ca1 O2 76.7 . 2_655 ?
O2 Ca1 O2 74.9 . 2_655 ?
O5 Ca1 O2 159.7 . 2_655 ?
O3 Ca1 O2 123.8 . 2_655 ?
O14 Ca1 O2 111.4 . 2_655 ?
O1 Ca1 O2 49.8 . 2_655 ?
O4 Ca1 C1 94.3 . . ?
O2 Ca1 C1 92.4 . . ?
O5 Ca1 C1 170.7 . . ?
O3 Ca1 C1 103.8 . . ?
O14 Ca1 C1 93.4 . . ?
O1 Ca1 C1 25.2 . . ?
O2 Ca1 C1 25.1 2_655 . ?
O4 Ca1 Ca2 104.0 . . ?
O2 Ca1 Ca2 133.2 . . ?
O5 Ca1 Ca2 42.5 . . ?
O3 Ca1 Ca2 55.8 . . ?
O14 Ca1 Ca2 40.4 . . ?
O1 Ca1 Ca2 108.3 . . ?
O2 Ca1 Ca2 151.4 2_655 . ?
C1 Ca1 Ca2 129.4 . . ?
O4 Ca1 Ca1 67.5 . 2_655 ?
O2 Ca1 Ca1 43.5 . 2_655 ?
O5 Ca1 Ca1 127.9 . 2_655 ?
O3 Ca1 Ca1 131.5 . 2_655 ?
O14 Ca1 Ca1 142.6 . 2_655 ?
O1 Ca1 Ca1 81.9 . 2_655 ?
O2 Ca1 Ca1 35.7 2_655 2_655 ?
C1 Ca1 Ca1 59.6 . 2_655 ?
Ca2 Ca1 Ca1 169.2 . 2_655 ?
O6 Ca2 O8 166.2 . . ?
O6 Ca2 O7 105.2 . . ?
O8 Ca2 O7 83.6 . . ?
O6 Ca2 O14 107.3 . . ?
O8 Ca2 O14 79.5 . . ?
O7 Ca2 O14 107.3 . . ?
O6 Ca2 O9 89.1 . . ?
O8 Ca2 O9 83.4 . . ?
O7 Ca2 O9 71.9 . . ?
O14 Ca2 O9 162.9 . . ?
O6 Ca2 O10 89.0 . . ?
O8 Ca2 O10 86.0 . . ?
O7 Ca2 O10 158.2 . . ?
O14 Ca2 O10 51.8 . . ?
O9 Ca2 O10 125.9 . . ?
O6 Ca2 O15 81.5 . . ?
O8 Ca2 O15 84.8 . . ?
O7 Ca2 O15 123.3 . . ?
O14 Ca2 O15 124.6 . . ?
O9 Ca2 O15 51.7 . . ?
O10 Ca2 O15 74.6 . . ?
O6 Ca2 O5 52.5 . . ?
O8 Ca2 O5 140.9 . . ?
O7 Ca2 O5 79.6 . . ?
O14 Ca2 O5 72.4 . . ?
O9 Ca2 O5 123.2 . . ?
O10 Ca2 O5 96.9 . . ?
O15 Ca2 O5 133.7 . . ?
O6 Ca2 C24 26.0 . . ?
O8 Ca2 C24 166.7 . . ?
O7 Ca2 C24 94.3 . . ?
O14 Ca2 C24 88.7 . . ?
O9 Ca2 C24 108.4 . . ?
O10 Ca2 C24 91.5 . . ?
O15 Ca2 C24 107.1 . . ?
O5 Ca2 C24 26.6 . . ?
O6 Ca2 C27 98.9 . . ?
O8 Ca2 C27 82.0 . . ?
O7 Ca2 C27 133.0 . . ?
O14 Ca2 C27 25.9 . . ?
O9 Ca2 C27 148.9 . . ?
O10 Ca2 C27 25.8 . . ?
O15 Ca2 C27 99.6 . . ?
O5 Ca2 C27 84.1 . . ?
C24 Ca2 C27 90.0 . . ?
O6 Ca2 C47 83.3 . . ?
O8 Ca2 C47 84.9 . . ?
O7 Ca2 C47 97.8 . . ?
O14 Ca2 C47 148.5 . . ?
O9 Ca2 C47 26.0 . . ?
O10 Ca2 C47 100.3 . . ?
O15 Ca2 C47 25.8 . . ?
O5 Ca2 C47 132.1 . . ?
C24 Ca2 C47 108.4 . . ?
C27 Ca2 C47 124.9 . . ?
O6 Ca2 O3 111.1 . . ?
O8 Ca2 O3 82.6 . . ?
O7 Ca2 O3 44.8 . . ?
O14 Ca2 O3 63.1 . . ?
O9 Ca2 O3 116.1 . . ?
O10 Ca2 O3 114.8 . . ?
O15 Ca2 O3 163.6 . . ?
O5 Ca2 O3 60.7 . . ?
C24 Ca2 O3 86.6 . . ?
C27 Ca2 O3 89.0 . . ?
C47 Ca2 O3 141.6 . . ?
O17 Ca3 O12 88.4 . . ?
O17 Ca3 O13 92.0 . . ?
O12 Ca3 O13 85.8 . . ?
O17 Ca3 O9 100.6 . . ?
O12 Ca3 O9 168.1 . . ?
O13 Ca3 O9 86.2 . . ?
O17 Ca3 O7 174.8 . . ?
O12 Ca3 O7 95.8 . . ?
O13 Ca3 O7 91.4 . . ?
O9 Ca3 O7 75.7 . . ?
O17 Ca3 O11 80.0 . . ?
O12 Ca3 O11 96.0 . . ?
O13 Ca3 O11 171.7 . . ?
O9 Ca3 O11 93.2 . . ?
O7 Ca3 O11 96.5 . . ?
O17 Ca3 Ca2 139.1 . . ?
O12 Ca3 Ca2 130.5 . . ?
O13 Ca3 Ca2 80.6 . . ?
O9 Ca3 Ca2 39.1 . . ?
O7 Ca3 Ca2 37.9 . . ?
O11 Ca3 Ca2 104.1 . . ?
O20 Ca4 O21 89.0 . . ?
O20 Ca4 O10 98.3 . . ?
O21 Ca4 O10 79.5 . . ?
O20 Ca4 O15 177.5 . . ?
O21 Ca4 O15 91.9 . . ?
O10 Ca4 O15 79.6 . . ?
O20 Ca4 O21 83.3 . 5_666 ?
O21 Ca4 O21 72.8 . 5_666 ?
O10 Ca4 O21 152.3 . 5_666 ?
O15 Ca4 O21 99.3 . 5_666 ?
O20 Ca4 O19 95.7 . . ?
O21 Ca4 O19 162.9 . . ?
O10 Ca4 O19 83.5 . . ?
O15 Ca4 O19 82.8 . . ?
O21 Ca4 O19 124.1 5_666 . ?
O20 Ca4 N2 83.5 . 5_666 ?
O21 Ca4 N2 122.0 . 5_666 ?
O10 Ca4 N2 158.4 . 5_666 ?
O15 Ca4 N2 98.0 . 5_666 ?
O21 Ca4 N2 49.3 5_666 5_666 ?
O19 Ca4 N2 74.9 . 5_666 ?
O20 Ca4 C80 82.5 . 5_666 ?
O21 Ca4 C80 95.1 . 5_666 ?
O10 Ca4 C80 174.5 . 5_666 ?
O15 Ca4 C80 99.8 . 5_666 ?
O21 Ca4 C80 22.3 5_666 5_666 ?
O19 Ca4 C80 101.8 . 5_666 ?
N2 Ca4 C80 26.9 5_666 5_666 ?
O20 Ca4 Ca2 137.6 . . ?
O21 Ca4 Ca2 87.4 . . ?
O10 Ca4 Ca2 39.6 . . ?
O15 Ca4 Ca2 40.2 . . ?
O21 Ca4 Ca2 135.0 5_666 . ?
O19 Ca4 Ca2 78.0 . . ?
N2 Ca4 Ca2 132.7 5_666 . ?
C80 Ca4 Ca2 139.9 5_666 . ?
O20 Ca4 Ca4 85.1 . 5_666 ?
O21 Ca4 Ca4 37.0 . 5_666 ?
O10 Ca4 Ca4 116.5 . 5_666 ?
O15 Ca4 Ca4 97.0 . 5_666 ?
O21 Ca4 Ca4 35.8 5_666 5_666 ?
O19 Ca4 Ca4 159.7 . 5_666 ?
N2 Ca4 Ca4 85.0 5_666 5_666 ?
C80 Ca4 Ca4 58.1 5_666 5_666 ?
Ca2 Ca4 Ca4 114.7 . 5_666 ?
C1 O1 Ca1 99.1 . . ?
C1 O2 Ca1 156.5 2_655 . ?
C1 O2 Ca1 85.9 2_655 2_655 ?
Ca1 O2 Ca1 100.8 . 2_655 ?
C21 O3 Ca1 137.2 . . ?
C21 O3 Ca2 78.7 . . ?
Ca1 O3 Ca2 84.6 . . ?
C19 O4 Ca1 135.2 . . ?
C24 O5 Ca1 148.9 . . ?
C24 O5 Ca2 88.2 . . ?
Ca1 O5 Ca2 99.1 . . ?
C24 O6 Ca2 97.4 . . ?
C21 O7 Ca3 141.2 . . ?
C21 O7 Ca2 111.2 . . ?
Ca3 O7 Ca2 105.5 . . ?
C47 O9 Ca3 155.8 . . ?
C47 O9 Ca2 94.6 . . ?
Ca3 O9 Ca2 104.3 . . ?
C27 O10 Ca4 155.6 . . ?
C27 O10 Ca2 92.2 . . ?
Ca4 O10 Ca2 103.4 . . ?
C54 O13 Ca3 135.2 . . ?
C27 O14 Ca1 135.5 . . ?
C27 O14 Ca2 94.2 . . ?
Ca1 O14 Ca2 100.6 . . ?
C47 O15 Ca4 163.5 . . ?
C47 O15 Ca2 92.3 . . ?
Ca4 O15 Ca2 102.0 . . ?
C68 O17 Ca3 139.1 . . ?
O21 C80 N2 102.3 . . ?
O21 C80 Ca4 46.5 . 5_666 ?
N2 C80 Ca4 55.8 . 5_666 ?
C44 O20 Ca4 137.7 . . ?
O16 C54 O13 122.2 . . ?
O16 C54 C55 117.9 . . ?
O13 C54 C55 119.9 . . ?
C60 C55 C56 115.7 . . ?
C60 C55 C54 123.3 . . ?
C56 C55 C54 121.0 . . ?
C55 C60 C59 122.1 . . ?
C58 C59 C60 120.4 . . ?
C57 C58 C59 115.4 . . ?
C57 C58 C61 123.8 . . ?
C59 C58 C61 120.7 . . ?
C62 C61 C63 117.2 . . ?
C62 C61 C58 123.4 . . ?
C63 C61 C58 119.4 . . ?
C64 C63 C61 122.1 . . ?
C63 C64 C63 118.2 . 2_656 ?
C63 C64 C65 120.9 . . ?
C63 C64 C65 120.9 2_656 . ?
C66 C65 C66 115.2 2_656 . ?
C66 C65 C64 122.4 2_656 . ?
C66 C65 C64 122.4 . . ?
C67 C66 C65 122.5 . . ?
C66 C67 C20 121.3 . 5_666 ?
C67 C20 C67 117.3 6_565 5_666 ?
C67 C20 C19 121.4 6_565 . ?
C67 C20 C19 121.4 5_666 . ?
O4 C19 O4 124.7 . 2_655 ?
O4 C19 C20 117.7 . . ?
O4 C19 C20 117.7 2_655 . ?
C48 C53 C52 119.7 . . ?
C51 C52 C53 122.5 . . ?
C52 C51 C50 116.6 . . ?
C52 C51 C11 121.9 . 8_566 ?
C50 C51 C11 121.5 . 8_566 ?
C10 C11 C12 118.5 . . ?
C10 C11 C51 120.5 . 8_465 ?
C12 C11 C51 120.9 . 8_465 ?
C13 C12 C11 121.1 . . ?
C12 C13 C14 118.4 . . ?
C12 C13 C15 121.3 . . ?
C14 C13 C15 120.2 . . ?
C17 C15 C16 118.4 . . ?
C17 C15 C13 122.4 . . ?
C16 C15 C13 119.2 . . ?
C15 C17 C18 121.2 . . ?
C25 C18 C17 120.1 3_455 . ?
C26 C25 C18 119.2 . 3_545 ?
C26 C25 C24 119.4 . . ?
C18 C25 C24 121.4 3_545 . ?
O6 C24 O5 121.3 . . ?
O6 C24 C25 119.3 . . ?
O5 C24 C25 119.4 . . ?
O6 C24 Ca2 56.5 . . ?
O5 C24 Ca2 65.2 . . ?
C25 C24 Ca2 171.3 . . ?
C55 C56 C57 121.8 . . ?
C58 C57 C56 124.5 . . ?
O2 C1 O1 123.0 2_655 . ?
O2 C1 C2 117.7 2_655 . ?
O1 C1 C2 119.3 . . ?
O2 C1 Ca1 69.0 2_655 . ?
O1 C1 Ca1 55.8 . . ?
C2 C1 Ca1 163.5 . . ?
O15 C47 O9 121.0 . . ?
O15 C47 C48 120.2 . . ?
O9 C47 C48 118.8 . . ?
O15 C47 Ca2 62.0 . . ?
O9 C47 Ca2 59.4 . . ?
C48 C47 Ca2 176.2 . . ?
C30 C29 C28 120.3 . . ?
C33 C28 C29 119.5 . . ?
C33 C28 C27 120.8 . . ?
C29 C28 C27 119.6 . . ?
O10 C27 O14 121.8 . . ?
O10 C27 C28 119.6 . . ?
O14 C27 C28 118.6 . . ?
O10 C27 Ca2 62.0 . . ?
O14 C27 Ca2 59.8 . . ?
C28 C27 Ca2 178.1 . . ?
C28 C33 C32 119.9 . . ?
C33 C32 C31 121.2 . . ?
C30 C31 C32 118.1 . . ?
C30 C31 C34 120.5 . . ?
C32 C31 C34 121.3 . . ?
C35 C34 C39 117.9 . . ?
C35 C34 C31 119.6 . . ?
C39 C34 C31 122.4 . . ?
C38 C39 C34 120.9 . . ?
C37 C38 C39 118.8 . . ?
C37 C38 C40 120.9 . . ?
C39 C38 C40 120.3 . . ?
C38 C37 C36 122.2 . . ?
C35 C36 C37 117.9 . . ?
C35 C36 C72 119.6 . 8_465 ?
C37 C36 C72 122.4 . 8_465 ?
C36 C35 C34 122.2 . . ?
C71 C72 C73 117.9 . . ?
C71 C72 C36 120.4 . 8_566 ?
C73 C72 C36 121.8 . 8_566 ?
C41 C40 C42 117.6 . . ?
C41 C40 C38 122.0 . . ?
C42 C40 C38 120.3 . . ?
C43 C42 C40 120.3 . . ?
C42 C43 C22 121.3 . 3_445 ?
C23 C22 C43 118.8 . 3 ?
C23 C22 C21 119.3 . . ?
C43 C22 C21 121.9 3 . ?
O3 C21 O7 123.1 . . ?
O3 C21 C22 118.9 . . ?
O7 C21 C22 118.0 . . ?
O3 C21 Ca2 78.4 . . ?
O7 C21 Ca2 46.5 . . ?
C22 C21 Ca2 159.4 . . ?
C22 C23 C41 120.9 . 3 ?
C23 C41 C40 121.1 3_445 . ?
C29 C30 C31 120.9 . . ?
C8 C2 C3 118.3 . . ?
C8 C2 C1 122.4 . . ?
C3 C2 C1 119.3 . . ?
C6 C8 C2 121.8 . . ?
C8 C6 C5 121.3 . . ?
C4 C5 C6 115.8 . . ?
C4 C5 C9 120.9 . . ?
C6 C5 C9 123.3 . . ?
C14 C9 C10 116.6 . . ?
C14 C9 C5 121.5 . . ?
C10 C9 C5 121.8 . . ?
C9 C14 C13 123.1 . . ?
C11 C10 C9 122.3 . . ?
C3 C4 C5 122.5 . . ?
C4 C3 C2 120.0 . . ?
C49 C50 C51 121.1 . . ?
C48 C49 C50 121.5 . . ?
C49 C48 C53 118.6 . . ?
C49 C48 C47 120.8 . . ?
C53 C48 C47 120.6 . . ?
C15 C16 C26 120.8 . 3_455 ?
C25 C26 C16 120.3 . 3_545 ?
O18 C68 O17 124.7 . . ?
O18 C68 C69 118.4 . . ?
O17 C68 C69 116.9 . . ?
C74 C69 C70 118.5 . . ?
C74 C69 C68 121.1 . . ?
C70 C69 C68 120.5 . . ?
C73 C74 C69 121.3 . . ?
C74 C73 C72 121.2 . . ?
C72 C71 C70 120.8 . . ?
C71 C70 C69 120.2 . . ?
C61 C62 C61 123.2 . 2_656 ?
C44 N1 C46 117.2 . . ?
C44 N1 C45 115.2 . . ?
C46 N1 C45 127.5 . . ?
O20 C44 N1 127.4 . . ?
C80 O21 Ca4 141.5 . . ?
C80 O21 Ca4 111.2 . 5_666 ?
Ca4 O21 Ca4 107.2 . 5_666 ?
C80 N2 Ca4 97.3 . 5_666 ?
C83 N3 C82 106.2 . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1055173'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            strontiumMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H43 N O14.50 Sr2.50'
_chemical_formula_weight         1180.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -0.3520 1.8610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0530 0.0340 '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 0.0330 0.0190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0190 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.2197(11)
_cell_length_b                   31.5978(17)
_cell_length_c                   29.862(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.311(3)
_cell_angle_gamma                90
_cell_volume                     16857.7(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_F_000             4776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.621
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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            69170
_diffrn_reflns_av_unetI/netI     0.1487
_diffrn_reflns_av_R_equivalents  0.1548
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             16903
_reflns_number_gt                9142
_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16903
_refine_ls_number_parameters     672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.1860
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_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
Sr1 Sr 0.30382(3) 0.35018(2) 0.57790(2) 0.03280(16) Uani 1 1 d . . . . .
Sr2 Sr 0.2500 0.2500 0.5000 0.0319(2) Uani 1 2 d S . P . .
Sr3 Sr 0.35143(3) 0.46056(2) 0.53012(2) 0.04386(19) Uani 1 1 d . . . . .
O1 O 0.2743(3) 0.39228(12) 0.49875(13) 0.0562(13) Uani 1 1 d . . . . .
O2 O 0.2912(3) 0.32404(12) 0.48971(13) 0.0516(12) Uani 1 1 d . . . . .
O3 O 0.1617(3) 0.35192(16) 0.5762(3) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.1910(3) 0.29001(15) 0.55255(18) 0.0635(13) Uani 1 1 d . . . . .
O5 O 0.3569(3) 0.2535(2) 0.5643(2) 0.094(2) Uani 1 1 d . . . . .
O6 O 0.3765(4) 0.2942(2) 0.6244(2) 0.0919(19) Uani 1 1 d . . . . .
O7 O 0.2721(3) 0.43048(12) 0.58522(16) 0.0492(11) Uani 1 1 d . . . . .
O8 O 0.2926(4) 0.39570(15) 0.64991(16) 0.0811(18) Uani 1 1 d . . . . .
O9 O 0.4204(2) 0.38761(13) 0.57019(17) 0.0573(12) Uani 1 1 d . . . . .
O10 O 0.4857(3) 0.43124(16) 0.5356(2) 0.092(2) Uani 1 1 d . . . . .
O11 O 0.4065(4) 0.49491(19) 0.60794(15) 0.120(2) Uani 1 1 d G . . . .
H11A H 0.4244 0.5053 0.6341 0.180 Uiso 1 1 d G U . . .
H11B H 0.3597 0.4911 0.6054 0.180 Uiso 1 1 d G U . . .
O12 O 0.4306(3) 0.53006(15) 0.52333(17) 0.099(2) Uani 1 1 d G . . . .
H12A H 0.4616 0.5203 0.5081 0.148 Uiso 1 1 d G U . . .
H12B H 0.4330 0.5157 0.5477 0.148 Uiso 1 1 d G U . . .
O13 O 0.3576(6) 0.4718(3) 0.44757(16) 0.085(4) Uani 0.5 1 d G . P . .
H13A H 0.3226 0.4536 0.4426 0.128 Uiso 0.5 1 d G U P . .
H13B H 0.3604 0.4843 0.4227 0.128 Uiso 0.5 1 d G U P . .
O14 O 0.2314(3) 0.49926(14) 0.50826(17) 0.0693(15) Uani 1 1 d . . . . .
O15 O 0.1143(4) 0.51745(16) 0.4825(3) 0.110(2) Uani 1 1 d . . . . .
N1 N 0.1147(4) 0.4324(2) 0.5179(3) 0.092(2) Uani 1 1 d . . . . .
H1A H 0.1552 0.4187 0.5323 0.110 Uiso 1 1 calc R U . . .
H1B H 0.1302 0.4562 0.5068 0.110 Uiso 1 1 calc R U . . .
C1 C 0.2729(4) 0.36056(17) 0.4727(2) 0.0481(17) Uani 1 1 d . . . . .
C2 C 0.2470(4) 0.36542(19) 0.4239(2) 0.0522(18) Uani 1 1 d . . . . .
C3 C 0.2426(5) 0.3314(2) 0.3942(2) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.2569 0.3046 0.4056 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2169(5) 0.3367(2) 0.3473(2) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.2149 0.3136 0.3278 0.085 Uiso 1 1 calc R U . . .
C5 C 0.1945(5) 0.3762(2) 0.3297(2) 0.065(2) Uani 1 1 d . . . . .
C6 C 0.1971(5) 0.4099(2) 0.3592(2) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.1819 0.4365 0.3477 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2223(5) 0.4049(2) 0.4059(2) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.2226 0.4279 0.4254 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1692(5) 0.3823(2) 0.2799(2) 0.073(3) Uani 1 1 d . . . . .
C9 C 0.1222(5) 0.3534(2) 0.2535(2) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.1082 0.3290 0.2671 0.088 Uiso 1 1 calc R U . . .
C10 C 0.0952(5) 0.3601(2) 0.2068(2) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.1211(5) 0.3950(2) 0.1871(2) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.1066 0.3989 0.1557 0.095 Uiso 1 1 calc R U . . .
C12 C 0.1682(5) 0.4246(2) 0.2127(2) 0.074(3) Uani 1 1 d . . . . .
C13 C 0.1919(5) 0.4175(2) 0.2582(2) 0.079(3) Uani 1 1 d . . . . .
H13 H 0.2243 0.4369 0.2753 0.094 Uiso 1 1 calc R U . . .
C14 C 0.1932(5) 0.4632(2) 0.1906(2) 0.074(3) Uani 1 1 d . . . . .
C15 C 0.2028(5) 0.4620(2) 0.1462(2) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.1925 0.4371 0.1295 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2074(7) 0.5004(3) 0.2139(3) 0.103(4) Uani 1 1 d . . . . .
H16 H 0.1979 0.5023 0.2433 0.124 Uiso 1 1 calc R U . . .
C17 C 0.2361(6) 0.5359(3) 0.1945(3) 0.093(3) Uani 1 1 d . . . . .
H17 H 0.2492 0.5603 0.2116 0.112 Uiso 1 1 calc R U . . .
C18 C 0.0446(5) 0.3277(2) 0.1791(2) 0.065(2) Uani 1 1 d . . . . .
C19 C 0.0361(5) 0.2885(2) 0.1945(2) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.0648 0.2802 0.2224 0.079 Uiso 1 1 calc R U . . .
C20 C 0.0009(8) 0.3379(3) 0.1377(3) 0.135(6) Uani 1 1 d . . . . .
H20 H 0.0052 0.3647 0.1255 0.162 Uiso 1 1 calc R U . . .
C21 C -0.0499(6) 0.3092(3) 0.1135(3) 0.102(4) Uani 1 1 d . . . . .
H21 H -0.0798 0.3172 0.0858 0.122 Uiso 1 1 calc R U . . .
C22 C 0.1444(4) 0.3151(2) 0.5638(3) 0.0544(18) Uani 1 1 d . . . . .
C23 C 0.0674(4) 0.2992(2) 0.5641(3) 0.0570(18) Uani 1 1 d . . . . .
C24 C 0.0366(4) 0.2657(2) 0.5363(3) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.0635 0.2531 0.5164 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0234(4) 0.3189(2) 0.5910(3) 0.073(2) Uani 1 1 d . . . . .
H25 H 0.0422 0.3419 0.6091 0.087 Uiso 1 1 calc R U . . .
C26 C 0.3873(4) 0.2613(3) 0.6034(3) 0.066(2) Uani 1 1 d . . . . .
C27 C 0.4440(4) 0.2296(2) 0.6297(2) 0.0514(17) Uani 1 1 d . . . . .
C28 C 0.4856(5) 0.2403(2) 0.6701(2) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.4808 0.2671 0.6820 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2724(4) 0.42813(19) 0.6271(2) 0.0485(17) Uani 1 1 d . . . . .
C30 C 0.2444(5) 0.4664(2) 0.6496(2) 0.062(2) Uani 1 1 d . . . . .
C31 C 0.2275(5) 0.50281(19) 0.6257(2) 0.059(2) Uani 1 1 d . . . . .
H31 H 0.2325 0.5042 0.5954 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4787(4) 0.3970(2) 0.5553(3) 0.0567(18) Uani 1 1 d . . . . .
C33 C 0.5417(4) 0.36482(19) 0.5613(2) 0.0502(17) Uani 1 1 d . . . . .
C34 C 0.6053(4) 0.3740(2) 0.5443(3) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.6100 0.4000 0.5307 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6616(4) 0.3443(2) 0.5477(3) 0.066(2) Uani 1 1 d . . . . .
H35 H 0.7043 0.3508 0.5364 0.080 Uiso 1 1 calc R U . . .
C36 C 0.6562(4) 0.30547(19) 0.5674(3) 0.0573(19) Uani 1 1 d . . . . .
C37 C 0.5925(4) 0.2969(2) 0.5845(3) 0.067(2) Uani 1 1 d . . . . .
H37 H 0.5874 0.2709 0.5981 0.080 Uiso 1 1 calc R U . . .
C38 C 0.5363(4) 0.3269(2) 0.5817(3) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.4942 0.3209 0.5939 0.080 Uiso 1 1 calc R U . . .
C39 C 0.7157(4) 0.27275(19) 0.5672(3) 0.059(2) Uani 1 1 d . . . . .
C40 C 0.7898(4) 0.2847(2) 0.5700(3) 0.068(2) Uani 1 1 d . . . . .
H40 H 0.8029 0.3129 0.5756 0.081 Uiso 1 1 calc R U . . .
C41 C 0.8455(4) 0.2557(2) 0.5647(3) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.8244(4) 0.2132(2) 0.5568(3) 0.064(2) Uani 1 1 d . . . . .
H42 H 0.8602 0.1934 0.5525 0.077 Uiso 1 1 calc R U . . .
C43 C 0.7512(4) 0.20023(19) 0.5551(3) 0.062(2) Uani 1 1 d . . . . .
C44 C 0.6965(4) 0.2302(2) 0.5602(3) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.6473 0.2216 0.5588 0.081 Uiso 1 1 calc R U . . .
C45 C 0.9221(4) 0.27009(19) 0.5654(3) 0.0555(18) Uani 1 1 d . . . . .
C46 C 0.9660(4) 0.2512(2) 0.5387(3) 0.070(2) Uani 1 1 d . . . . .
H46 H 0.9473 0.2276 0.5214 0.084 Uiso 1 1 calc R U . . .
C47 C 0.9525(4) 0.3046(2) 0.5911(3) 0.076(2) Uani 1 1 d . . . . .
H47 H 0.9238 0.3185 0.6090 0.091 Uiso 1 1 calc R U . . .
C48 C 0.1789(5) 0.5260(2) 0.5006(3) 0.0593(19) Uani 1 1 d . . . . .
C49 C 0.1975(4) 0.57119(18) 0.5163(3) 0.0525(18) Uani 1 1 d . . . . .
C50 C 0.2645(4) 0.58115(19) 0.5425(3) 0.0586(19) Uani 1 1 d . . . . .
H50 H 0.2999 0.5600 0.5514 0.070 Uiso 1 1 calc R U . . .
C51 C 0.2807(4) 0.6225(2) 0.5563(3) 0.064(2) Uani 1 1 d . . . . .
H51 H 0.3272 0.6286 0.5743 0.077 Uiso 1 1 calc R U . . .
C52 C 0.2297(4) 0.65510(19) 0.5442(3) 0.0587(19) Uani 1 1 d . . . . .
C53 C 0.1608(4) 0.6439(2) 0.5181(3) 0.075(3) Uani 1 1 d . . . . .
H53 H 0.1244 0.6646 0.5098 0.090 Uiso 1 1 calc R U . . .
C54 C 0.1451(4) 0.6029(2) 0.5043(3) 0.067(2) Uani 1 1 d . . . . .
H54 H 0.0985 0.5963 0.4866 0.080 Uiso 1 1 calc R U . . .
C55 C 0.0776(7) 0.4063(4) 0.4794(4) 0.130(4) Uani 1 1 d . . . . .
H55A H 0.1112 0.4017 0.4588 0.195 Uiso 1 1 calc R U . . .
H55B H 0.0336 0.4206 0.4635 0.195 Uiso 1 1 calc R U . . .
H55C H 0.0637 0.3796 0.4905 0.195 Uiso 1 1 calc R U . . .
C56 C 0.0721(6) 0.4431(4) 0.5496(4) 0.114(4) Uani 1 1 d . . . . .
H56A H 0.0224 0.4504 0.5342 0.172 Uiso 1 1 calc R U . . .
H56B H 0.0944 0.4668 0.5673 0.172 Uiso 1 1 calc R U . . .
H56C H 0.0698 0.4194 0.5695 0.172 Uiso 1 1 calc R U . . .


_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
Sr1 O6 2.469(5) . ?
Sr1 O9 2.481(4) . ?
Sr1 O3 2.581(5) . ?
Sr1 O7 2.621(4) . ?
Sr1 O8 2.628(5) . ?
Sr1 O1 2.673(4) . ?
Sr1 O2 2.726(4) . ?
Sr1 O4 2.793(4) . ?
Sr1 C29 2.980(6) . ?
Sr1 C22 3.059(7) . ?
Sr1 C1 3.099(7) . ?
Sr1 C26 3.213(9) . ?
Sr2 O4 2.424(4) 7_556 ?
Sr2 O4 2.424(4) . ?
Sr2 O5 2.455(6) . ?
Sr2 O5 2.455(6) 7_556 ?
Sr2 O2 2.494(4) 7_556 ?
Sr2 O2 2.494(4) . ?
Sr2 Sr1 3.9366(5) 7_556 ?
Sr3 O14 2.478(5) . ?
Sr3 O13 2.515(5) . ?
Sr3 O7 2.575(5) . ?
Sr3 O11 2.583(5) . ?
Sr3 O10 2.591(5) . ?
Sr3 O1 2.644(4) . ?
Sr3 O12 2.657(4) . ?
Sr3 O9 2.781(4) . ?
Sr3 C32 3.047(7) . ?
O1 C1 1.266(7) . ?
O2 C1 1.278(7) . ?
O3 C22 1.242(7) . ?
O4 C22 1.255(8) . ?
O5 C26 1.217(10) . ?
O6 C26 1.248(10) . ?
O7 C29 1.250(7) . ?
O8 C29 1.246(7) . ?
O9 C32 1.265(8) . ?
O10 C32 1.248(8) . ?
O14 C48 1.264(8) . ?
O15 C48 1.227(9) . ?
N1 C56 1.378(12) . ?
N1 C55 1.469(12) . ?
C1 C2 1.448(9) . ?
C2 C3 1.387(9) . ?
C2 C7 1.396(9) . ?
C3 C4 1.396(9) . ?
C4 C5 1.385(10) . ?
C5 C6 1.379(10) . ?
C5 C8 1.480(9) . ?
C6 C7 1.390(9) . ?
C8 C9 1.387(9) . ?
C8 C13 1.392(9) . ?
C9 C10 1.401(9) . ?
C10 C11 1.376(9) . ?
C10 C18 1.511(9) . ?
C11 C12 1.394(9) . ?
C12 C13 1.362(9) . ?
C12 C14 1.498(9) . ?
C14 C16 1.364(10) . ?
C14 C15 1.372(10) . ?
C15 C31 1.386(8) 6_565 ?
C16 C17 1.410(10) . ?
C17 C30 1.382(10) 6_565 ?
C18 C19 1.340(9) . ?
C18 C20 1.372(11) . ?
C19 C28 1.392(9) 8_455 ?
C20 C21 1.393(11) . ?
C21 C27 1.332(10) 8_455 ?
C22 C23 1.492(9) . ?
C23 C25 1.389(10) . ?
C23 C24 1.394(9) . ?
C24 C46 1.381(10) 1_455 ?
C25 C47 1.369(10) 1_455 ?
C26 C27 1.538(10) . ?
C27 C21 1.332(10) 8_556 ?
C27 C28 1.335(9) . ?
C28 C19 1.392(9) 8_556 ?
C29 C30 1.519(8) . ?
C30 C31 1.357(9) . ?
C30 C17 1.382(10) 6_566 ?
C31 C15 1.386(8) 6_566 ?
C32 C33 1.518(9) . ?
C33 C38 1.357(9) . ?
C33 C34 1.383(9) . ?
C34 C35 1.379(9) . ?
C35 C36 1.374(9) . ?
C36 C37 1.383(9) . ?
C36 C39 1.498(8) . ?
C37 C38 1.385(9) . ?
C39 C40 1.390(9) . ?
C39 C44 1.396(9) . ?
C40 C41 1.398(9) . ?
C41 C42 1.404(9) . ?
C41 C45 1.465(9) . ?
C42 C43 1.387(9) . ?
C43 C44 1.403(9) . ?
C43 C52 1.498(9) 3_545 ?
C45 C46 1.372(10) . ?
C45 C47 1.385(10) . ?
C46 C24 1.381(10) 1_655 ?
C47 C25 1.369(10) 1_655 ?
C48 C49 1.519(9) . ?
C49 C50 1.352(10) . ?
C49 C54 1.382(9) . ?
C50 C51 1.384(9) . ?
C51 C52 1.388(9) . ?
C52 C53 1.387(10) . ?
C52 C43 1.498(9) 3_455 ?
C53 C54 1.374(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Sr1 O9 91.12(18) . . ?
O6 Sr1 O3 116.8(2) . . ?
O9 Sr1 O3 149.55(16) . . ?
O6 Sr1 O7 138.6(2) . . ?
O9 Sr1 O7 75.70(14) . . ?
O3 Sr1 O7 75.18(15) . . ?
O6 Sr1 O8 92.9(2) . . ?
O9 Sr1 O8 91.17(19) . . ?
O3 Sr1 O8 76.4(2) . . ?
O7 Sr1 O8 49.31(14) . . ?
O6 Sr1 O1 147.9(2) . . ?
O9 Sr1 O1 73.04(16) . . ?
O3 Sr1 O1 86.9(2) . . ?
O7 Sr1 O1 65.33(13) . . ?
O8 Sr1 O1 114.62(14) . . ?
O6 Sr1 O2 105.1(2) . . ?
O9 Sr1 O2 88.08(15) . . ?
O3 Sr1 O2 95.38(19) . . ?
O7 Sr1 O2 113.31(13) . . ?
O8 Sr1 O2 161.94(14) . . ?
O1 Sr1 O2 48.13(12) . . ?
O6 Sr1 O4 87.10(19) . . ?
O9 Sr1 O4 153.79(15) . . ?
O3 Sr1 O4 47.71(14) . . ?
O7 Sr1 O4 121.27(14) . . ?
O8 Sr1 O4 115.03(18) . . ?
O1 Sr1 O4 95.12(15) . . ?
O2 Sr1 O4 67.28(14) . . ?
O6 Sr1 C29 116.7(2) . . ?
O9 Sr1 C29 84.39(18) . . ?
O3 Sr1 C29 72.71(18) . . ?
O7 Sr1 C29 24.75(15) . . ?
O8 Sr1 C29 24.67(15) . . ?
O1 Sr1 C29 89.96(16) . . ?
O2 Sr1 C29 137.58(16) . . ?
O4 Sr1 C29 119.60(17) . . ?
O6 Sr1 C22 102.0(2) . . ?
O9 Sr1 C22 165.19(18) . . ?
O3 Sr1 C22 23.54(15) . . ?
O7 Sr1 C22 98.23(16) . . ?
O8 Sr1 C22 95.0(2) . . ?
O1 Sr1 C22 92.15(18) . . ?
O2 Sr1 C22 81.92(17) . . ?
O4 Sr1 C22 24.23(14) . . ?
C29 Sr1 C22 95.63(19) . . ?
O6 Sr1 C1 128.1(2) . . ?
O9 Sr1 C1 81.04(17) . . ?
O3 Sr1 C1 89.8(2) . . ?
O7 Sr1 C1 89.02(15) . . ?
O8 Sr1 C1 138.05(15) . . ?
O1 Sr1 C1 23.91(13) . . ?
O2 Sr1 C1 24.29(13) . . ?
O4 Sr1 C1 79.60(15) . . ?
C29 Sr1 C1 113.43(17) . . ?
C22 Sr1 C1 85.41(19) . . ?
O6 Sr1 C26 20.5(2) . . ?
O9 Sr1 C26 93.70(16) . . ?
O3 Sr1 C26 116.73(18) . . ?
O7 Sr1 C26 158.1(2) . . ?
O8 Sr1 C26 113.2(2) . . ?
O1 Sr1 C26 130.4(2) . . ?
O2 Sr1 C26 84.9(2) . . ?
O4 Sr1 C26 76.02(18) . . ?
C29 Sr1 C26 137.2(2) . . ?
C22 Sr1 C26 96.24(18) . . ?
C1 Sr1 C26 108.5(2) . . ?
O4 Sr2 O4 180.00(18) 7_556 . ?
O4 Sr2 O5 98.3(2) 7_556 . ?
O4 Sr2 O5 81.7(2) . . ?
O4 Sr2 O5 81.7(2) 7_556 7_556 ?
O4 Sr2 O5 98.3(2) . 7_556 ?
O5 Sr2 O5 180.0 . 7_556 ?
O4 Sr2 O2 76.86(15) 7_556 7_556 ?
O4 Sr2 O2 103.14(15) . 7_556 ?
O5 Sr2 O2 99.04(17) . 7_556 ?
O5 Sr2 O2 80.96(17) 7_556 7_556 ?
O4 Sr2 O2 103.14(15) 7_556 . ?
O4 Sr2 O2 76.87(15) . . ?
O5 Sr2 O2 80.96(17) . . ?
O5 Sr2 O2 99.04(17) 7_556 . ?
O2 Sr2 O2 180.0 7_556 . ?
O4 Sr2 Sr1 44.66(11) 7_556 7_556 ?
O4 Sr2 Sr1 135.34(11) . 7_556 ?
O5 Sr2 Sr1 124.44(16) . 7_556 ?
O5 Sr2 Sr1 55.56(16) 7_556 7_556 ?
O2 Sr2 Sr1 43.33(9) 7_556 7_556 ?
O2 Sr2 Sr1 136.68(9) . 7_556 ?
O4 Sr2 Sr1 135.34(11) 7_556 . ?
O4 Sr2 Sr1 44.66(11) . . ?
O5 Sr2 Sr1 55.56(16) . . ?
O5 Sr2 Sr1 124.44(16) 7_556 . ?
O2 Sr2 Sr1 136.68(9) 7_556 . ?
O2 Sr2 Sr1 43.32(9) . . ?
Sr1 Sr2 Sr1 180.0 7_556 . ?
O14 Sr3 O13 83.0(3) . . ?
O14 Sr3 O7 76.93(16) . . ?
O13 Sr3 O7 144.8(2) . . ?
O14 Sr3 O11 101.3(2) . . ?
O13 Sr3 O11 137.56(17) . . ?
O7 Sr3 O11 75.40(16) . . ?
O14 Sr3 O10 165.11(18) . . ?
O13 Sr3 O10 83.7(3) . . ?
O7 Sr3 O10 117.95(16) . . ?
O11 Sr3 O10 84.1(2) . . ?
O14 Sr3 O1 85.93(16) . . ?
O13 Sr3 O1 83.76(18) . . ?
O7 Sr3 O1 66.38(13) . . ?
O11 Sr3 O1 138.37(15) . . ?
O10 Sr3 O1 99.25(17) . . ?
O14 Sr3 O12 92.06(19) . . ?
O13 Sr3 O12 71.26(12) . . ?
O7 Sr3 O12 137.29(15) . . ?
O11 Sr3 O12 66.44(10) . . ?
O10 Sr3 O12 77.32(19) . . ?
O1 Sr3 O12 154.99(14) . . ?
O14 Sr3 O9 145.41(16) . . ?
O13 Sr3 O9 115.8(3) . . ?
O7 Sr3 O9 71.47(13) . . ?
O11 Sr3 O9 84.15(18) . . ?
O10 Sr3 O9 48.31(14) . . ?
O1 Sr3 O9 68.91(14) . . ?
O12 Sr3 O9 120.78(17) . . ?
O14 Sr3 C32 168.32(18) . . ?
O13 Sr3 C32 99.0(3) . . ?
O7 Sr3 C32 95.43(17) . . ?
O11 Sr3 C32 85.0(2) . . ?
O10 Sr3 C32 23.87(17) . . ?
O1 Sr3 C32 82.88(17) . . ?
O12 Sr3 C32 99.5(2) . . ?
O9 Sr3 C32 24.52(15) . . ?
O14 Sr3 Sr1 106.71(13) . . ?
O13 Sr3 Sr1 122.49(18) . . ?
O7 Sr3 Sr1 41.32(8) . . ?
O11 Sr3 Sr1 96.94(12) . . ?
O10 Sr3 Sr1 86.13(11) . . ?
O1 Sr3 Sr1 42.65(9) . . ?
O12 Sr3 Sr1 157.41(13) . . ?
O9 Sr3 Sr1 38.87(9) . . ?
C32 Sr3 Sr1 62.44(14) . . ?
C1 O1 Sr3 144.0(5) . . ?
C1 O1 Sr1 97.2(4) . . ?
Sr3 O1 Sr1 95.27(13) . . ?
C1 O2 Sr2 146.5(4) . . ?
C1 O2 Sr1 94.4(3) . . ?
Sr2 O2 Sr1 97.79(13) . . ?
C22 O3 Sr1 100.4(4) . . ?
C22 O4 Sr2 155.8(5) . . ?
C22 O4 Sr1 89.9(4) . . ?
Sr2 O4 Sr1 97.73(15) . . ?
C26 O5 Sr2 154.4(6) . . ?
C26 O5 Sr1 77.2(5) . . ?
Sr2 O5 Sr1 85.97(17) . . ?
C26 O6 Sr1 115.7(5) . . ?
C29 O7 Sr3 140.1(4) . . ?
C29 O7 Sr1 93.9(3) . . ?
Sr3 O7 Sr1 98.24(14) . . ?
C29 O8 Sr1 93.7(4) . . ?
C32 O9 Sr1 159.7(4) . . ?
C32 O9 Sr3 89.6(4) . . ?
Sr1 O9 Sr3 96.44(14) . . ?
C32 O10 Sr3 99.0(4) . . ?
C48 O14 Sr3 167.2(5) . . ?
C56 N1 C55 116.1(9) . . ?
O1 C1 O2 119.9(6) . . ?
O1 C1 C2 119.8(5) . . ?
O2 C1 C2 120.2(5) . . ?
O1 C1 Sr1 58.9(3) . . ?
O2 C1 Sr1 61.3(3) . . ?
C2 C1 Sr1 171.6(5) . . ?
C3 C2 C7 118.2(6) . . ?
C3 C2 C1 121.9(6) . . ?
C7 C2 C1 119.9(6) . . ?
C2 C3 C4 121.0(7) . . ?
C5 C4 C3 120.4(6) . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 C8 120.5(7) . . ?
C4 C5 C8 120.7(6) . . ?
C5 C6 C7 121.1(7) . . ?
C6 C7 C2 120.5(6) . . ?
C9 C8 C13 118.0(6) . . ?
C9 C8 C5 121.4(6) . . ?
C13 C8 C5 120.6(6) . . ?
C8 C9 C10 121.5(6) . . ?
C11 C10 C9 117.7(6) . . ?
C11 C10 C18 122.2(6) . . ?
C9 C10 C18 119.9(6) . . ?
C10 C11 C12 121.9(6) . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 C14 120.6(6) . . ?
C11 C12 C14 120.8(6) . . ?
C12 C13 C8 122.1(6) . . ?
C16 C14 C15 118.0(6) . . ?
C16 C14 C12 121.3(7) . . ?
C15 C14 C12 120.7(6) . . ?
C14 C15 C31 121.2(7) . 6_565 ?
C14 C16 C17 121.7(7) . . ?
C30 C17 C16 118.5(7) 6_565 . ?
C19 C18 C20 116.2(6) . . ?
C19 C18 C10 122.5(6) . . ?
C20 C18 C10 121.1(6) . . ?
C18 C19 C28 122.1(7) . 8_455 ?
C18 C20 C21 121.5(8) . . ?
C27 C21 C20 120.4(7) 8_455 . ?
O3 C22 O4 121.8(6) . . ?
O3 C22 C23 119.8(6) . . ?
O4 C22 C23 118.4(6) . . ?
O3 C22 Sr1 56.1(4) . . ?
O4 C22 Sr1 65.9(4) . . ?
C23 C22 Sr1 171.8(5) . . ?
C25 C23 C24 118.3(6) . . ?
C25 C23 C22 120.2(6) . . ?
C24 C23 C22 121.5(6) . . ?
C46 C24 C23 119.5(7) 1_455 . ?
C47 C25 C23 120.3(7) 1_455 . ?
O5 C26 O6 124.4(8) . . ?
O5 C26 C27 119.4(9) . . ?
O6 C26 C27 116.2(8) . . ?
O5 C26 Sr1 81.1(5) . . ?
O6 C26 Sr1 43.8(4) . . ?
C27 C26 Sr1 158.3(6) . . ?
C21 C27 C28 119.1(6) 8_556 . ?
C21 C27 C26 120.6(7) 8_556 . ?
C28 C27 C26 120.2(7) . . ?
C27 C28 C19 120.6(7) . 8_556 ?
O8 C29 O7 122.6(5) . . ?
O8 C29 C30 120.0(6) . . ?
O7 C29 C30 117.3(5) . . ?
O8 C29 Sr1 61.7(3) . . ?
O7 C29 Sr1 61.4(3) . . ?
C30 C29 Sr1 171.6(5) . . ?
C31 C30 C17 119.8(6) . 6_566 ?
C31 C30 C29 120.3(6) . . ?
C17 C30 C29 119.9(6) 6_566 . ?
C30 C31 C15 120.7(6) . 6_566 ?
O10 C32 O9 122.7(6) . . ?
O10 C32 C33 119.4(7) . . ?
O9 C32 C33 117.9(6) . . ?
O10 C32 Sr3 57.1(4) . . ?
O9 C32 Sr3 65.9(3) . . ?
C33 C32 Sr3 172.6(5) . . ?
C38 C33 C34 119.2(6) . . ?
C38 C33 C32 121.7(6) . . ?
C34 C33 C32 119.0(6) . . ?
C35 C34 C33 119.8(6) . . ?
C36 C35 C34 121.5(7) . . ?
C35 C36 C37 118.0(6) . . ?
C35 C36 C39 120.2(6) . . ?
C37 C36 C39 121.8(6) . . ?
C36 C37 C38 120.6(6) . . ?
C33 C38 C37 120.9(7) . . ?
C40 C39 C44 118.8(6) . . ?
C40 C39 C36 120.5(6) . . ?
C44 C39 C36 120.4(6) . . ?
C39 C40 C41 122.2(6) . . ?
C40 C41 C42 117.8(6) . . ?
C40 C41 C45 120.4(6) . . ?
C42 C41 C45 121.8(6) . . ?
C43 C42 C41 121.1(6) . . ?
C42 C43 C44 119.7(6) . . ?
C42 C43 C52 119.8(6) . 3_545 ?
C44 C43 C52 120.3(6) . 3_545 ?
C39 C44 C43 120.3(6) . . ?
C46 C45 C47 116.8(6) . . ?
C46 C45 C41 121.2(6) . . ?
C47 C45 C41 121.9(6) . . ?
C45 C46 C24 122.6(7) . 1_655 ?
C25 C47 C45 122.3(7) 1_655 . ?
O15 C48 O14 124.0(7) . . ?
O15 C48 C49 118.7(6) . . ?
O14 C48 C49 117.3(7) . . ?
C50 C49 C54 118.8(6) . . ?
C50 C49 C48 121.2(6) . . ?
C54 C49 C48 120.0(7) . . ?
C49 C50 C51 120.5(6) . . ?
C50 C51 C52 122.0(7) . . ?
C53 C52 C51 116.3(6) . . ?
C53 C52 C43 122.3(6) . 3_455 ?
C51 C52 C43 121.1(6) . 3_455 ?
C54 C53 C52 121.4(6) . . ?
C53 C54 C49 120.9(7) . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1055174'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            BariumMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H17 Ba N O7'
_chemical_formula_weight         628.78

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.2993(2)
_cell_length_b                   19.3615(6)
_cell_length_c                   26.0984(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3688.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.111
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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            14463
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.310
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             5969
_reflns_number_gt                5395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.829
_reflns_Friedel_fraction_full    0.810

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0773P)²+4.6314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5969
_refine_ls_number_parameters     344
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.001
_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
Ba1 Ba 0.12795(7) 0.69239(2) 0.98982(5) 0.03091(19) Uani 1 1 d . . . . .
O1 O -0.0513(13) 0.6289(4) 0.9057(3) 0.051(2) Uani 1 1 d . . . . .
O2 O -0.1702(10) 0.7320(4) 0.9189(3) 0.0417(18) Uani 1 1 d . . . . .
O3 O 0.0038(9) 0.8263(3) 0.9968(5) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.2767(10) 0.8162(3) 1.0327(3) 0.0366(17) Uani 1 1 d . . . . .
O5 O 0.176(2) 0.6653(11) 1.0942(6) 0.118(5) Uani 1 1 d . . . . .
H5A H 0.1279 0.6958 1.1235 0.177 Uiso 1 1 d R U . . .
H5B H 0.2457 0.6239 1.1094 0.177 Uiso 1 1 d R U . . .
O6 O 0.0736(12) 0.5507(4) 1.0036(3) 0.055(3) Uani 1 1 d . . . . .
O7 O -0.0735(13) 0.5010(4) 0.9393(4) 0.056(2) Uani 1 1 d . . . . .
C1 C -0.1460(14) 0.6808(5) 0.8913(4) 0.034(2) Uani 1 1 d . . . . .
C2 C -0.2143(14) 0.6819(5) 0.8375(4) 0.031(2) Uani 1 1 d . . . . .
C7 C -0.2983(14) 0.7391(6) 0.8182(4) 0.035(2) Uani 1 1 d . . . . .
H7A H -0.3156 0.7772 0.8393 0.042 Uiso 1 1 calc R U . . .
C6 C -0.3591(13) 0.7417(5) 0.7675(4) 0.037(2) Uani 1 1 d . . . . .
H6 H -0.4188 0.7810 0.7556 0.044 Uiso 1 1 calc R U . . .
C5 C -0.3316(14) 0.6863(5) 0.7346(4) 0.030(2) Uani 1 1 d . . . . .
C4 C -0.2398(16) 0.6279(5) 0.7538(4) 0.043(3) Uani 1 1 d . . . . .
H4 H -0.2218 0.5899 0.7325 0.052 Uiso 1 1 calc R U . . .
C3 C -0.1764(18) 0.6255(6) 0.8032(5) 0.045(3) Uani 1 1 d . . . . .
H3 H -0.1091 0.5877 0.8144 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0035(14) 0.4996(5) 0.9848(6) 0.042(2) Uani 1 1 d . . . . .
C10 C -0.0104(15) 0.4331(5) 1.0130(4) 0.039(2) Uani 1 1 d . . . . .
C15 C -0.0699(14) 0.3720(5) 0.9900(7) 0.046(2) Uani 1 1 d . . . . .
H15 H -0.1061 0.3724 0.9558 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0756(18) 0.3116(5) 1.0170(5) 0.042(3) Uani 1 1 d . . . . .
H14 H -0.1104 0.2711 1.0006 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0292(13) 0.3098(4) 1.0699(4) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.0279(15) 0.3714(5) 1.0924(4) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.0592 0.3717 1.1270 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0393(14) 0.4322(5) 1.0645(4) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.0801 0.4724 1.0802 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0457(14) 0.2456(5) 1.1004(4) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.0019(12) 0.1830(4) 1.0778(4) 0.0264(19) Uani 1 1 d . . . . .
H21 H 0.0296 0.1814 1.0430 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0083(13) 0.1222(5) 1.1071(4) 0.033(2) Uani 1 1 d . . . . .
C19 C -0.0456(14) 0.1256(5) 1.1580(4) 0.033(2) Uani 1 1 d . . . . .
H19 H -0.0464 0.0853 1.1774 0.039 Uiso 1 1 calc R U . . .
C18 C -0.4019(13) 0.6871(5) 0.6809(4) 0.030(2) Uani 1 1 d . . . . .
C17 C -0.0962(11) 0.2470(5) 1.1511(4) 0.026(2) Uani 1 1 d . . . . .
H17 H -0.1299 0.2888 1.1659 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0543(14) 0.0548(5) 1.0829(4) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.1580(14) 0.0055(6) 1.1105(5) 0.042(3) Uani 1 1 d . . . . .
H23 H 0.2054 0.0170 1.1425 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1895(15) -0.0594(5) 1.0904(4) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.2607 -0.0910 1.1084 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0199(14) -0.0288(5) 1.0161(4) 0.036(2) Uani 1 1 d . . . . .
H26 H -0.0274 -0.0404 0.9841 0.044 Uiso 1 1 calc R U . . .
C27 C -0.0077(14) 0.0371(5) 1.0348(4) 0.037(2) Uani 1 1 d . . . . .
H27 H -0.0685 0.0697 1.0149 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1150(12) -0.0776(5) 1.0432(4) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.1339(14) 0.8502(6) 1.0239(5) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.392(16) 0.473(4) 0.851(3) 0.54(9) Uani 1 1 d . . . . .
C28 C 0.294(9) 0.547(3) 0.779(3) 0.29(3) Uani 1 1 d . . . . .
N1 N 0.397(5) 0.538(3) 0.841(3) 0.40(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O3 2.753(7) . ?
Ba1 O3 2.773(6) 4_565 ?
Ba1 O2 2.783(8) 4_565 ?
Ba1 O6 2.795(7) . ?
Ba1 O5 2.796(15) . ?
Ba1 O4 2.802(8) 4_465 ?
Ba1 O1 2.836(8) . ?
Ba1 O4 2.860(7) . ?
Ba1 O2 2.959(7) . ?
Ba1 C8 3.183(11) . ?
Ba1 C1 3.264(11) . ?
Ba1 Ba1 4.2774(4) 4_565 ?
O1 C1 1.275(13) . ?
O2 C1 1.237(13) . ?
O2 Ba1 2.783(8) 4_465 ?
O3 C8 1.271(14) . ?
O3 Ba1 2.773(6) 4_465 ?
O4 C8 1.255(13) . ?
O4 Ba1 2.802(8) 4_565 ?
O6 C9 1.218(13) . ?
O7 C9 1.314(17) . ?
C1 C2 1.490(15) . ?
C2 C7 1.362(15) . ?
C2 C3 1.439(15) . ?
C7 C6 1.398(15) . ?
C6 C5 1.388(14) . ?
C5 C4 1.408(14) . ?
C5 C18 1.493(15) . ?
C4 C3 1.369(16) . ?
C9 C10 1.486(15) . ?
C10 C11 1.392(16) . ?
C10 C15 1.396(15) . ?
C15 C14 1.367(15) . ?
C14 C13 1.422(16) . ?
C13 C12 1.393(14) . ?
C13 C16 1.480(13) . ?
C12 C11 1.387(14) . ?
C16 C17 1.374(14) . ?
C16 C21 1.393(13) . ?
C21 C20 1.404(14) . ?
C20 C19 1.388(14) . ?
C20 C22 1.487(13) . ?
C19 C18 1.385(13) 3_445 ?
C18 C19 1.385(13) 3_454 ?
C18 C17 1.397(14) 3_454 ?
C17 C18 1.397(14) 3_445 ?
C22 C27 1.378(15) . ?
C22 C23 1.415(16) . ?
C23 C24 1.382(16) . ?
C24 C25 1.391(16) . ?
C26 C25 1.368(15) . ?
C26 C27 1.382(14) . ?
C25 C8 1.493(15) 1_545 ?
C8 C25 1.493(15) 1_565 ?
C29 N1 1.29(8) . ?
C28 N1 1.79(8) . ?

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
O3 Ba1 O3 116.38(19) . 4_565 ?
O3 Ba1 O2 73.9(3) . 4_565 ?
O3 Ba1 O2 65.7(3) 4_565 4_565 ?
O3 Ba1 O6 150.4(3) . . ?
O3 Ba1 O6 90.2(2) 4_565 . ?
O2 Ba1 O6 132.6(3) 4_565 . ?
O3 Ba1 O5 98.8(5) . . ?
O3 Ba1 O5 77.7(4) 4_565 . ?
O2 Ba1 O5 132.9(4) 4_565 . ?
O6 Ba1 O5 73.0(5) . . ?
O3 Ba1 O4 74.2(2) . 4_465 ?
O3 Ba1 O4 150.6(3) 4_565 4_465 ?
O2 Ba1 O4 141.4(2) 4_565 4_465 ?
O6 Ba1 O4 76.1(2) . 4_465 ?
O5 Ba1 O4 73.4(4) . 4_465 ?
O3 Ba1 O1 107.9(3) . . ?
O3 Ba1 O1 116.8(3) 4_565 . ?
O2 Ba1 O1 87.5(2) 4_565 . ?
O6 Ba1 O1 67.0(2) . . ?
O5 Ba1 O1 137.0(4) . . ?
O4 Ba1 O1 82.0(3) 4_465 . ?
O3 Ba1 O4 46.3(2) . . ?
O3 Ba1 O4 73.0(2) 4_565 . ?
O2 Ba1 O4 67.6(2) 4_565 . ?
O6 Ba1 O4 145.7(2) . . ?
O5 Ba1 O4 74.2(4) . . ?
O4 Ba1 O4 103.9(2) 4_465 . ?
O1 Ba1 O4 147.3(2) . . ?
O3 Ba1 O2 63.6(3) . . ?
O3 Ba1 O2 143.4(3) 4_565 . ?
O2 Ba1 O2 80.59(17) 4_565 . ?
O6 Ba1 O2 103.3(2) . . ?
O5 Ba1 O2 138.7(4) . . ?
O4 Ba1 O2 66.0(2) 4_465 . ?
O1 Ba1 O2 44.6(2) . . ?
O4 Ba1 O2 107.9(2) . . ?
O3 Ba1 C8 23.3(3) . . ?
O3 Ba1 C8 95.4(2) 4_565 . ?
O2 Ba1 C8 70.9(3) 4_565 . ?
O6 Ba1 C8 155.3(3) . . ?
O5 Ba1 C8 84.6(5) . . ?
O4 Ba1 C8 87.6(2) 4_465 . ?
O1 Ba1 C8 129.7(3) . . ?
O4 Ba1 C8 23.2(2) . . ?
O2 Ba1 C8 86.3(3) . . ?
O3 Ba1 C1 85.1(3) . . ?
O3 Ba1 C1 130.5(3) 4_565 . ?
O2 Ba1 C1 80.6(2) 4_565 . ?
O6 Ba1 C1 87.0(3) . . ?
O5 Ba1 C1 146.2(4) . . ?
O4 Ba1 C1 75.5(3) 4_465 . ?
O1 Ba1 C1 22.8(2) . . ?
O4 Ba1 C1 126.8(2) . . ?
O2 Ba1 C1 22.2(2) . . ?
C8 Ba1 C1 107.1(3) . . ?
O3 Ba1 Ba1 77.86(14) . 4_565 ?
O3 Ba1 Ba1 39.12(14) 4_565 4_565 ?
O2 Ba1 Ba1 43.44(15) 4_565 4_565 ?
O6 Ba1 Ba1 129.27(18) . 4_565 ?
O5 Ba1 Ba1 89.5(3) . 4_565 ?
O4 Ba1 Ba1 144.23(15) 4_465 4_565 ?
O1 Ba1 Ba1 128.29(19) . 4_565 ?
O4 Ba1 Ba1 40.44(15) . 4_565 ?
O2 Ba1 Ba1 119.50(16) . 4_565 ?
C8 Ba1 Ba1 59.18(18) . 4_565 ?
C1 Ba1 Ba1 123.95(18) . 4_565 ?
C1 O1 Ba1 97.9(6) . . ?
C1 O2 Ba1 152.1(7) . 4_465 ?
C1 O2 Ba1 92.9(6) . . ?
Ba1 O2 Ba1 96.3(2) 4_465 . ?
C8 O3 Ba1 97.7(6) . . ?
C8 O3 Ba1 145.4(8) . 4_465 ?
Ba1 O3 Ba1 101.4(2) . 4_465 ?
C8 O4 Ba1 135.9(7) . 4_565 ?
C8 O4 Ba1 93.0(6) . . ?
Ba1 O4 Ba1 98.1(2) 4_565 . ?
C9 O6 Ba1 143.7(8) . . ?
O2 C1 O1 122.5(11) . . ?
O2 C1 C2 119.2(10) . . ?
O1 C1 C2 118.0(10) . . ?
O2 C1 Ba1 64.8(6) . . ?
O1 C1 Ba1 59.4(6) . . ?
C2 C1 Ba1 161.1(7) . . ?
C7 C2 C3 118.2(10) . . ?
C7 C2 C1 120.7(9) . . ?
C3 C2 C1 120.8(10) . . ?
C2 C7 C6 121.5(10) . . ?
C5 C6 C7 120.8(10) . . ?
C6 C5 C4 118.0(10) . . ?
C6 C5 C18 121.6(9) . . ?
C4 C5 C18 120.4(9) . . ?
C3 C4 C5 121.5(10) . . ?
C4 C3 C2 119.7(11) . . ?
O6 C9 O7 121.7(11) . . ?
O6 C9 C10 122.2(13) . . ?
O7 C9 C10 115.9(10) . . ?
C11 C10 C15 119.1(11) . . ?
C11 C10 C9 118.1(10) . . ?
C15 C10 C9 122.8(12) . . ?
C14 C15 C10 120.7(14) . . ?
C15 C14 C13 121.1(11) . . ?
C12 C13 C14 117.3(9) . . ?
C12 C13 C16 121.1(10) . . ?
C14 C13 C16 121.5(9) . . ?
C11 C12 C13 121.5(10) . . ?
C12 C11 C10 120.1(10) . . ?
C17 C16 C21 119.5(9) . . ?
C17 C16 C13 121.5(9) . . ?
C21 C16 C13 118.9(9) . . ?
C16 C21 C20 120.5(9) . . ?
C19 C20 C21 118.2(9) . . ?
C19 C20 C22 120.8(9) . . ?
C21 C20 C22 120.8(9) . . ?
C18 C19 C20 122.1(10) 3_445 . ?
C19 C18 C17 118.1(10) 3_454 3_454 ?
C19 C18 C5 119.4(9) 3_454 . ?
C17 C18 C5 122.3(9) 3_454 . ?
C16 C17 C18 121.5(9) . 3_445 ?
C27 C22 C23 118.2(9) . . ?
C27 C22 C20 122.0(9) . . ?
C23 C22 C20 119.7(10) . . ?
C24 C23 C22 120.5(10) . . ?
C23 C24 C25 120.1(10) . . ?
C25 C26 C27 121.9(10) . . ?
C22 C27 C26 120.2(10) . . ?
C26 C25 C24 118.8(10) . . ?
C26 C25 C8 121.2(10) . 1_545 ?
C24 C25 C8 120.0(10) . 1_545 ?
O4 C8 O3 122.2(10) . . ?
O4 C8 C25 120.4(10) . 1_565 ?
O3 C8 C25 117.4(9) . 1_565 ?
O4 C8 Ba1 63.8(5) . . ?
O3 C8 Ba1 59.0(5) . . ?
C25 C8 Ba1 172.9(7) 1_565 . ?
C29 N1 C28 106(8) . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.294

_shelxl_version_number           2014-3

