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

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

data_MOF-1
_database_code_depnum_ccdc_archive 'CCDC 1856603'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H71 Cd N7 O23'
_chemical_formula_weight         1214.50

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'
Cd Cd -0.8075 1.2024 '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                   10.029(6)
_cell_length_b                   13.435(7)
_cell_length_c                   22.070(13)
_cell_angle_alpha                104.66(2)
_cell_angle_beta                 96.42(3)
_cell_angle_gamma                95.68(3)
_cell_volume                     2834(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11258
_cell_measurement_theta_min      0.963
_cell_measurement_theta_max      26.459

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34397
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.963
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11258
_reflns_number_gt                8039
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/8 (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)+(0.1000P)²+1.0951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11258
_refine_ls_number_parameters     559
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_restrained_S_all      1.368
_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
Cd1 Cd -0.09519(4) 1.07236(3) 0.94575(2) 0.03618(17) Uani 1 1 d . . . . .
O11A O -0.0869(5) 0.8875(3) 0.9746(2) 0.0522(11) Uani 1 1 d . . . . .
O12A O -0.1879(4) 0.9128(3) 0.8879(2) 0.0472(10) Uani 1 1 d . . . . .
C11 C -0.3232(13) 0.5908(6) 0.8117(5) 0.117(5) Uani 1 1 d . . . . .
C12 C -0.2838(9) 0.5122(5) 0.8374(4) 0.082(3) Uani 1 1 d . . . . .
H12 H -0.2205 0.5276 0.8737 0.099 Uiso 1 1 calc R U . . .
C13 C -0.3399(12) 0.4103(6) 0.8081(5) 0.104(4) Uani 1 1 d . . . . .
C14 C -0.4362(16) 0.3867(8) 0.7547(7) 0.198(10) Uani 1 1 d . . . . .
H14 H -0.4756 0.3184 0.7367 0.238 Uiso 1 1 calc R U . . .
C15 C -0.475(2) 0.4650(9) 0.7275(8) 0.266(14) Uani 1 1 d . . . . .
H15 H -0.5349 0.4496 0.6901 0.319 Uiso 1 1 calc R U . . .
C16 C -0.4193(18) 0.5670(8) 0.7588(7) 0.198(10) Uani 1 1 d . . . . .
H16 H -0.4483 0.6207 0.7433 0.238 Uiso 1 1 calc R U . . .
C16A C -0.2684(10) 0.7011(6) 0.8419(5) 0.091(3) Uani 1 1 d . . . . .
H16A H -0.2912 0.7478 0.8190 0.110 Uiso 1 1 calc R U . . .
C17A C -0.1927(7) 0.7411(5) 0.8964(3) 0.0515(16) Uani 1 1 d . . . . .
H17A H -0.1638 0.6976 0.9204 0.062 Uiso 1 1 calc R U . . .
C18A C -0.1520(6) 0.8538(4) 0.9205(3) 0.0392(13) Uani 1 1 d . . . . .
O21A O -0.0977(4) 0.2499(3) 0.9531(2) 0.0451(10) Uani 1 1 d . . . . .
O22A O -0.2432(4) 0.1476(3) 0.8758(2) 0.0483(10) Uani 1 1 d . . . . .
C26A C -0.2978(9) 0.3224(6) 0.8323(4) 0.079(3) Uani 1 1 d . . . . .
H26A H -0.3332 0.2562 0.8075 0.095 Uiso 1 1 calc R U . . .
C27A C -0.2183(7) 0.3272(5) 0.8834(4) 0.0593(19) Uani 1 1 d . . . . .
H27A H -0.1790 0.3924 0.9082 0.071 Uiso 1 1 calc R U . . .
C28A C -0.1855(6) 0.2361(5) 0.9051(3) 0.0439(14) Uani 1 1 d . . . . .
O18B O 1.3908(5) 1.1751(4) 0.2830(2) 0.0622(13) Uani 1 1 d . . . . .
N11B N 1.7729(5) 1.0945(4) 0.0261(2) 0.0427(12) Uani 1 1 d . . . . .
C11B C 1.7948(8) 1.1798(5) 0.0741(4) 0.065(2) Uani 1 1 d . . . . .
H11B H 1.8626 1.2317 0.0733 0.078 Uiso 1 1 calc R U . . .
C12B C 1.7248(7) 1.1966(5) 0.1245(4) 0.062(2) Uani 1 1 d . . . . .
H12B H 1.7430 1.2593 0.1557 0.074 Uiso 1 1 calc R U . . .
C13B C 1.6265(6) 1.1199(5) 0.1291(3) 0.0423(14) Uani 1 1 d . . . . .
C14B C 1.6073(5) 1.0296(4) 0.0803(3) 0.0379(13) Uani 1 1 d . . . . .
H14B H 1.5435 0.9748 0.0810 0.045 Uiso 1 1 calc R U . . .
C15B C 1.6810(5) 1.0201(4) 0.0314(3) 0.0359(12) Uani 1 1 d . . . . .
H15B H 1.6660 0.9578 -0.0002 0.043 Uiso 1 1 calc R U . . .
C16B C 1.5485(6) 1.1359(5) 0.1816(3) 0.0476(15) Uani 1 1 d . . . . .
H16B H 1.5704 1.1983 0.2129 0.057 Uiso 1 1 calc R U . . .
C17B C 1.4478(6) 1.0685(5) 0.1885(3) 0.0406(13) Uani 1 1 d . . . . .
H17B H 1.4262 1.0049 0.1583 0.049 Uiso 1 1 calc R U . . .
C18B C 1.3702(6) 1.0905(5) 0.2416(3) 0.0451(14) Uani 1 1 d . . . . .
N21B N 1.2776(5) 1.0119(4) 0.2413(2) 0.0443(12) Uani 1 1 d . . . . .
H21B H 1.2733 0.9577 0.2101 0.053 Uiso 1 1 calc R U . . .
N22B N 0.8925(8) 0.9937(7) 0.4154(4) 0.106(3) Uani 1 1 d D . . . .
H22B H 0.8630 1.0500 0.4337 0.127 Uiso 1 1 calc R U . . .
C21B C 1.1855(6) 1.0043(6) 0.2843(3) 0.0536(17) Uani 1 1 d . . . . .
C22B C 1.1598(7) 1.0881(7) 0.3304(3) 0.068(2) Uani 1 1 d . . . . .
H22A H 1.2057 1.1539 0.3352 0.082 Uiso 1 1 calc R U . . .
C23B C 1.0649(8) 1.0733(10) 0.3694(4) 0.088(3) Uani 1 1 d . . . . .
H23B H 1.0495 1.1311 0.4000 0.106 Uiso 1 1 calc R U . . .
C24B C 0.9956(8) 0.9844(10) 0.3664(4) 0.085(3) Uani 1 1 d D . . . .
C25B C 1.0204(7) 0.8980(9) 0.3196(5) 0.085(3) Uani 1 1 d . . . . .
H25B H 0.9734 0.8329 0.3154 0.101 Uiso 1 1 calc R U . . .
C26B C 1.1160(7) 0.9100(7) 0.2791(4) 0.0618(19) Uani 1 1 d . . . . .
H26B H 1.1318 0.8526 0.2484 0.074 Uiso 1 1 calc R U . . .
O31B O 0.8814(7) 0.8231(5) 0.4059(3) 0.097(2) Uani 1 1 d . . . . .
N31B N 0.4920(5) 0.9755(5) 0.6144(3) 0.0551(14) Uani 1 1 d . . . . .
H31B H 0.4370 0.9197 0.6091 0.066 Uiso 1 1 calc R U . . .
C31B C 0.8597(13) 0.9055(11) 0.4234(7) 0.146(6) Uani 1 1 d D . . . .
C32B C 0.7577(8) 0.9486(12) 0.4791(4) 0.108(4) Uani 1 1 d . . . . .
C33B C 0.6694(9) 0.8658(10) 0.4823(4) 0.104(4) Uani 1 1 d . . . . .
H33B H 0.6680 0.8012 0.4539 0.125 Uiso 1 1 calc R U . . .
C34B C 0.5839(8) 0.8775(8) 0.5265(4) 0.080(3) Uani 1 1 d . . . . .
H34B H 0.5237 0.8208 0.5276 0.096 Uiso 1 1 calc R U . . .
C35B C 0.5846(7) 0.9720(7) 0.5701(3) 0.064(2) Uani 1 1 d . . . . .
C36B C 0.6711(7) 1.0548(8) 0.5685(3) 0.074(2) Uani 1 1 d . . . . .
H36B H 0.6732 1.1183 0.5980 0.089 Uiso 1 1 calc R U . . .
C37B C 0.7575(7) 1.0447(10) 0.5222(4) 0.092(3) Uani 1 1 d . . . . .
H37B H 0.8150 1.1022 0.5203 0.111 Uiso 1 1 calc R U . . .
N41B N 0.0673(4) 1.0709(4) 0.8787(2) 0.0374(11) Uani 1 1 d . . . . .
O48B O 0.5480(5) 1.1392(4) 0.6779(3) 0.0722(15) Uani 1 1 d . . . . .
C41B C 0.1556(6) 1.1568(5) 0.8885(3) 0.0480(15) Uani 1 1 d . . . . .
H41B H 0.1539 1.2121 0.9236 0.058 Uiso 1 1 calc R U . . .
C42B C 0.2495(6) 1.1658(5) 0.8481(3) 0.0509(16) Uani 1 1 d . . . . .
H42B H 0.3104 1.2262 0.8567 0.061 Uiso 1 1 calc R U . . .
C43B C 0.2532(5) 1.0860(5) 0.7952(3) 0.0372(13) Uani 1 1 d . . . . .
C44B C 0.1630(5) 0.9972(5) 0.7860(3) 0.0403(13) Uani 1 1 d . . . . .
H44B H 0.1629 0.9406 0.7515 0.048 Uiso 1 1 calc R U . . .
C45B C 0.0729(5) 0.9931(5) 0.8285(3) 0.0365(12) Uani 1 1 d . . . . .
H45B H 0.0129 0.9327 0.8215 0.044 Uiso 1 1 calc R U . . .
C46B C 0.3517(6) 1.0988(5) 0.7520(3) 0.0472(15) Uani 1 1 d . . . . .
H46B H 0.4054 1.1628 0.7620 0.057 Uiso 1 1 calc R U . . .
C47B C 0.3724(6) 1.0301(5) 0.7011(3) 0.0440(14) Uani 1 1 d . . . . .
H47B H 0.3200 0.9654 0.6883 0.053 Uiso 1 1 calc R U . . .
C48B C 0.4794(6) 1.0557(6) 0.6639(3) 0.0496(16) Uani 1 1 d . . . . .
O101 O 0.6785(10) 0.6169(8) 1.0309(5) 0.152(3) Uiso 1 1 d . . . . .
N101 N 0.4999(13) 0.6346(11) 0.9688(6) 0.156(4) Uiso 1 1 d . . . . .
C101 C 0.5033(17) 0.7374(14) 1.0042(8) 0.161(6) Uiso 1 1 d . . . . .
C102 C 0.593(2) 0.5718(16) 0.9797(10) 0.186(7) Uiso 1 1 d . . . . .
C103 C 0.383(2) 0.5677(19) 0.9061(12) 0.247(10) Uiso 1 1 d . . . . .
O1W O 0.8253(16) 0.2605(13) 0.3161(7) 0.246(6) Uiso 1 1 d . . . . .
O2W O 0.7539(8) 0.1839(7) 0.4157(4) 0.128(3) Uiso 1 1 d . . . . .
O3W O 0.9126(11) 0.5810(9) 0.0017(6) 0.178(4) Uiso 1 1 d . . . . .
O4W O 0.0117(13) 0.5716(11) 0.9463(7) 0.211(5) Uiso 1 1 d . . . . .
O5W O 0.009(2) 0.2902(18) 0.2725(11) 0.367(11) Uiso 1 1 d . . . . .
O6W O 0.568(3) 0.639(2) 0.6023(13) 0.425(14) Uiso 1 1 d . . . . .
O7W O 0.000(3) 0.256(2) 0.4960(14) 0.454(15) Uiso 1 1 d . . . . .
O8W O 0.386(4) 0.706(3) 0.6385(17) 0.56(2) Uiso 1 1 d . . . . .
O9W O 0.779(3) 0.363(2) 0.6329(14) 0.436(14) Uiso 1 1 d . . . . .
O10W O 0.796(5) 0.560(4) 0.665(2) 0.66(3) Uiso 1 1 d . . . . .
O11W O 0.126(3) 0.414(2) 0.7720(14) 0.414(14) Uiso 1 1 d . . . . .
O12W O 0.915(3) 0.458(2) 0.1735(13) 0.403(13) Uiso 1 1 d . . . . .
O13W O 0.766(4) 0.412(3) 0.280(2) 0.61(2) Uiso 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
Cd1 O12A 2.246(4) . ?
Cd1 O11A 2.308(5) 2_577 ?
Cd1 N11B 2.306(5) 1_356 ?
Cd1 N41B 2.319(5) . ?
Cd1 O21A 2.353(4) 1_565 ?
Cd1 O22A 2.486(4) 1_565 ?
O11A C18A 1.245(7) . ?
O11A Cd1 2.308(5) 2_577 ?
O12A C18A 1.249(7) . ?
C11 C12 1.388(10) . ?
C11 C16 1.377(13) . ?
C11 C16A 1.482(11) . ?
C12 C13 1.388(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(13) . ?
C13 C26A 1.491(11) . ?
C14 C15 1.401(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16A C17A 1.303(10) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.472(9) . ?
C17A H17A 0.9300 . ?
O21A C28A 1.261(8) . ?
O21A Cd1 2.353(4) 1_545 ?
O22A C28A 1.249(7) . ?
O22A Cd1 2.486(4) 1_545 ?
C26A C27A 1.290(10) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.476(9) . ?
C27A H27A 0.9300 . ?
O18B C18B 1.246(8) . ?
N11B C15B 1.329(7) . ?
N11B C11B 1.330(8) . ?
N11B Cd1 2.306(5) 1_754 ?
C11B C12B 1.364(9) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.385(8) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.383(8) . ?
C13B C16B 1.452(8) . ?
C14B C15B 1.362(8) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.337(8) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.464(8) . ?
C17B H17B 0.9300 . ?
C18B N21B 1.334(8) . ?
N21B C21B 1.412(7) . ?
N21B H21B 0.8600 . ?
N22B C31B 1.260(12) . ?
N22B C24B 1.568(11) . ?
N22B H22B 0.8600 . ?
C21B C26B 1.355(10) . ?
C21B C22B 1.379(11) . ?
C22B C23B 1.385(10) . ?
C22B H22A 0.9300 . ?
C23B C24B 1.304(14) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.408(14) . ?
C25B C26B 1.407(10) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
O31B C31B 1.127(15) . ?
N31B C48B 1.354(9) . ?
N31B C35B 1.417(8) . ?
N31B H31B 0.8600 . ?
C31B C32B 1.711(19) . ?
C32B C33B 1.373(16) . ?
C32B C37B 1.397(15) . ?
C33B C34B 1.361(11) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.384(13) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.351(12) . ?
C36B C37B 1.401(10) . ?
C36B H36B 0.9300 . ?
C37B H37B 0.9300 . ?
N41B C45B 1.328(7) . ?
N41B C41B 1.339(8) . ?
O48B C48B 1.204(8) . ?
C41B C42B 1.384(9) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.379(8) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.381(8) . ?
C43B C46B 1.474(7) . ?
C44B C45B 1.379(8) . ?
C44B H44B 0.9300 . ?
C45B H45B 0.9300 . ?
C46B C47B 1.312(9) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.488(8) . ?
C47B H47B 0.9300 . ?
O101 C102 1.307(19) . ?
N101 C102 1.36(2) . ?
N101 C101 1.400(18) . ?
N101 C103 1.70(3) . ?
O3W O4W 1.649(16) 1_654 ?
O4W O3W 1.649(16) 1_456 ?

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
O12A Cd1 O11A 126.57(16) . 2_577 ?
O12A Cd1 N11B 99.69(17) . 1_356 ?
O11A Cd1 N11B 85.64(18) 2_577 1_356 ?
O12A Cd1 N41B 89.67(16) . . ?
O11A Cd1 N41B 84.95(17) 2_577 . ?
N11B Cd1 N41B 169.50(17) 1_356 . ?
O12A Cd1 O21A 142.85(16) . 1_565 ?
O11A Cd1 O21A 90.19(16) 2_577 1_565 ?
N11B Cd1 O21A 86.95(15) 1_356 1_565 ?
N41B Cd1 O21A 88.43(15) . 1_565 ?
O12A Cd1 O22A 89.20(15) . 1_565 ?
O11A Cd1 O22A 143.58(15) 2_577 1_565 ?
N11B Cd1 O22A 95.70(17) 1_356 1_565 ?
N41B Cd1 O22A 89.13(16) . 1_565 ?
O21A Cd1 O22A 53.68(15) 1_565 1_565 ?
C18A O11A Cd1 159.0(4) . 2_577 ?
C18A O12A Cd1 104.7(4) . . ?
C12 C11 C16 119.7(8) . . ?
C12 C11 C16A 121.3(8) . . ?
C16 C11 C16A 119.0(8) . . ?
C11 C12 C13 119.2(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 C26A 117.6(8) . . ?
C12 C13 C26A 121.5(8) . . ?
C13 C14 C15 120.5(9) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 117.3(10) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C11 122.2(9) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C17A C16A C11 128.5(7) . . ?
C17A C16A H16A 115.7 . . ?
C11 C16A H16A 115.7 . . ?
C16A C17A C18A 121.3(6) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
O11A C18A O12A 122.1(6) . . ?
O11A C18A C17A 118.0(5) . . ?
O12A C18A C17A 119.9(6) . . ?
C28A O21A Cd1 95.3(3) . 1_545 ?
C28A O22A Cd1 89.4(4) . 1_545 ?
C27A C26A C13 127.9(8) . . ?
C27A C26A H26A 116.1 . . ?
C13 C26A H26A 116.1 . . ?
C26A C27A C28A 124.5(7) . . ?
C26A C27A H27A 117.8 . . ?
C28A C27A H27A 117.8 . . ?
O22A C28A O21A 121.4(5) . . ?
O22A C28A C27A 120.0(6) . . ?
O21A C28A C27A 118.6(6) . . ?
C15B N11B C11B 115.3(5) . . ?
C15B N11B Cd1 123.0(4) . 1_754 ?
C11B N11B Cd1 121.3(4) . 1_754 ?
N11B C11B C12B 124.7(6) . . ?
N11B C11B H11B 117.7 . . ?
C12B C11B H11B 117.7 . . ?
C11B C12B C13B 119.7(6) . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B H12B 120.1 . . ?
C12B C13B C14B 115.6(5) . . ?
C12B C13B C16B 121.1(6) . . ?
C14B C13B C16B 123.3(5) . . ?
C15B C14B C13B 120.7(5) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
N11B C15B C14B 123.9(5) . . ?
N11B C15B H15B 118.0 . . ?
C14B C15B H15B 118.0 . . ?
C17B C16B C13B 125.4(6) . . ?
C17B C16B H16B 117.3 . . ?
C13B C16B H16B 117.3 . . ?
C16B C17B C18B 122.8(6) . . ?
C16B C17B H17B 118.6 . . ?
C18B C17B H17B 118.6 . . ?
O18B C18B N21B 124.1(6) . . ?
O18B C18B C17B 122.3(6) . . ?
N21B C18B C17B 113.6(6) . . ?
C18B N21B C21B 129.8(6) . . ?
C18B N21B H21B 115.1 . . ?
C21B N21B H21B 115.1 . . ?
C31B N22B C24B 109.1(12) . . ?
C31B N22B H22B 125.5 . . ?
C24B N22B H22B 125.5 . . ?
C26B C21B C22B 118.2(6) . . ?
C26B C21B N21B 118.2(7) . . ?
C22B C21B N21B 123.6(7) . . ?
C21B C22B C23B 119.3(9) . . ?
C21B C22B H22A 120.3 . . ?
C23B C22B H22A 120.3 . . ?
C24B C23B C22B 124.9(10) . . ?
C24B C23B H23B 117.5 . . ?
C22B C23B H23B 117.5 . . ?
C23B C24B C25B 116.5(7) . . ?
C23B C24B N22B 112.7(10) . . ?
C25B C24B N22B 130.7(9) . . ?
C24B C25B C26B 120.2(8) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C21B C26B C25B 120.8(8) . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?
C48B N31B C35B 128.1(6) . . ?
C48B N31B H31B 116.0 . . ?
C35B N31B H31B 116.0 . . ?
O31B C31B N22B 139.2(18) . . ?
O31B C31B C32B 126.1(13) . . ?
N22B C31B C32B 94.6(12) . . ?
C33B C32B C37B 118.5(8) . . ?
C33B C32B C31B 108.6(10) . . ?
C37B C32B C31B 132.6(10) . . ?
C34B C33B C32B 120.5(10) . . ?
C34B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C33B C34B C35B 121.3(10) . . ?
C33B C34B H34B 119.3 . . ?
C35B C34B H34B 119.3 . . ?
C36B C35B C34B 119.6(7) . . ?
C36B C35B N31B 123.7(8) . . ?
C34B C35B N31B 116.7(8) . . ?
C35B C36B C37B 119.8(9) . . ?
C35B C36B H36B 120.1 . . ?
C37B C36B H36B 120.1 . . ?
C32B C37B C36B 120.3(9) . . ?
C32B C37B H37B 119.9 . . ?
C36B C37B H37B 119.9 . . ?
C45B N41B C41B 117.5(5) . . ?
C45B N41B Cd1 124.3(4) . . ?
C41B N41B Cd1 118.0(4) . . ?
N41B C41B C42B 122.0(6) . . ?
N41B C41B H41B 119.0 . . ?
C42B C41B H41B 119.0 . . ?
C41B C42B C43B 120.4(6) . . ?
C41B C42B H42B 119.8 . . ?
C43B C42B H42B 119.8 . . ?
C44B C43B C42B 117.1(5) . . ?
C44B C43B C46B 123.6(5) . . ?
C42B C43B C46B 119.3(5) . . ?
C43B C44B C45B 119.4(6) . . ?
C43B C44B H44B 120.3 . . ?
C45B C44B H44B 120.3 . . ?
N41B C45B C44B 123.5(5) . . ?
N41B C45B H45B 118.2 . . ?
C44B C45B H45B 118.2 . . ?
C47B C46B C43B 127.4(6) . . ?
C47B C46B H46B 116.3 . . ?
C43B C46B H46B 116.3 . . ?
C46B C47B C48B 120.1(6) . . ?
C46B C47B H47B 119.9 . . ?
C48B C47B H47B 119.9 . . ?
O48B C48B N31B 124.6(6) . . ?
O48B C48B C47B 122.4(6) . . ?
N31B C48B C47B 113.0(6) . . ?
C102 N101 C101 124.1(16) . . ?
C102 N101 C103 108.9(16) . . ?
C101 N101 C103 126.9(16) . . ?
O101 C102 N101 111.0(17) . . ?

_refine_diff_density_max         1.515
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.137



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.048 0.500 0.359 1280 426 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_MOF-3
_database_code_depnum_ccdc_archive 'CCDC 1856605'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-11-09 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         ?
_chemical_formula_sum            'C49 H60 Cd N7 O18'
_chemical_formula_weight         1147.44

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   24.42(2)
_cell_length_b                   9.548(8)
_cell_length_c                   28.679(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.44(3)
_cell_angle_gamma                90
_cell_volume                     6223(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      1.882
_cell_measurement_theta_max      25.498

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             2380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.935
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemispehere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72796
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11517
_reflns_number_gt                9941
_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       ?
_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)+(0.1690P)²+165.7536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11517
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.2064
_refine_ls_goodness_of_fit_ref   0.574
_refine_ls_restrained_S_all      0.574
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 1.07270(2) 1.39425(4) 0.52701(2) 0.02417(15) Uani 1 1 d . . . . .
O1A O 0.91430(17) 1.2840(6) 0.21605(15) 0.0477(13) Uani 1 1 d . . . . .
O11A O 0.97833(18) 1.4384(4) 0.44562(14) 0.0311(9) Uani 1 1 d . . . . .
O12A O 1.05592(17) 1.3212(5) 0.44803(14) 0.0356(10) Uani 1 1 d . . . . .
C11A C 0.9790(2) 1.3470(6) 0.36910(19) 0.0269(12) Uani 1 1 d . . . . .
C12A C 1.0070(3) 1.2559(8) 0.3469(2) 0.0405(15) Uani 1 1 d . . . . .
H12A H 1.0412 1.2099 0.3666 0.049 Uiso 1 1 calc R U . . .
C13A C 0.9837(3) 1.2337(9) 0.2954(2) 0.0476(18) Uani 1 1 d . . . . .
H13A H 1.0025 1.1744 0.2802 0.057 Uiso 1 1 calc R U . . .
C14A C 0.9326(2) 1.3010(8) 0.2674(2) 0.0377(15) Uani 1 1 d . . . . .
C15A C 0.9041(2) 1.3898(7) 0.2889(2) 0.0355(14) Uani 1 1 d . . . . .
H15A H 0.8696 1.4345 0.2690 0.043 Uiso 1 1 calc R U . . .
C16A C 0.9267(2) 1.4126(6) 0.3403(2) 0.0297(12) Uani 1 1 d . . . . .
C17A C 1.0058(2) 1.3704(6) 0.42385(19) 0.0256(12) Uani 1 1 d . . . . .
O21A O 0.66307(16) 1.2324(4) 0.04848(14) 0.0298(9) Uani 1 1 d . . . . .
O22A O 0.64391(16) 1.1347(4) 0.11016(14) 0.0265(8) Uani 1 1 d . . . . .
C21A C 0.7396(2) 1.2239(6) 0.12753(19) 0.0244(11) Uani 1 1 d . . . . .
C22A C 0.7769(2) 1.3009(6) 0.1111(2) 0.0289(12) Uani 1 1 d . . . . .
H22A H 0.7627 1.3392 0.0791 0.035 Uiso 1 1 calc R U . . .
C23A C 0.8354(2) 1.3222(7) 0.1417(2) 0.0341(13) Uani 1 1 d . . . . .
H23A H 0.8605 1.3729 0.1302 0.041 Uiso 1 1 calc R U . . .
C24A C 0.8551(2) 1.2670(7) 0.1889(2) 0.0340(14) Uani 1 1 d . . . . .
C25A C 0.8188(2) 1.1894(7) 0.2065(2) 0.0337(13) Uani 1 1 d . . . . .
H25A H 0.8331 1.1521 0.2387 0.040 Uiso 1 1 calc R U . . .
C26A C 0.7611(2) 1.1685(6) 0.1755(2) 0.0284(12) Uani 1 1 d . . . . .
H26A H 0.7363 1.1167 0.1870 0.034 Uiso 1 1 calc R U . . .
C27A C 0.6782(2) 1.1959(6) 0.09362(19) 0.0243(11) Uani 1 1 d . . . . .
O18B O 0.7940(3) 0.8438(7) 0.5985(2) 0.078(2) Uani 1 1 d . . . . .
N11B N 1.01337(19) 1.2404(5) 0.54714(17) 0.0263(10) Uani 1 1 d . . . . .
C11B C 1.0093(3) 1.2424(7) 0.5926(2) 0.0319(13) Uani 1 1 d . . . . .
H11B H 1.0357 1.2978 0.6174 0.038 Uiso 1 1 calc R U . . .
C12B C 0.9683(3) 1.1666(7) 0.6045(2) 0.0351(14) Uani 1 1 d . . . . .
H12B H 0.9673 1.1717 0.6365 0.042 Uiso 1 1 calc R U . . .
C13B C 0.9287(2) 1.0832(6) 0.5686(2) 0.0273(12) Uani 1 1 d . . . . .
C14B C 0.9336(2) 1.0789(6) 0.5220(2) 0.0278(12) Uani 1 1 d . . . . .
H14B H 0.9084 1.0221 0.4970 0.033 Uiso 1 1 calc R U . . .
C15B C 0.9753(2) 1.1582(6) 0.5125(2) 0.0284(12) Uani 1 1 d . . . . .
H15B H 0.9772 1.1545 0.4807 0.034 Uiso 1 1 calc R U . . .
C16B C 0.8839(3) 1.0046(7) 0.5798(2) 0.0365(14) Uani 1 1 d . . . . .
H16B H 0.8779 1.0246 0.6093 0.044 Uiso 1 1 calc R U . . .
C17B C 0.8515(3) 0.9061(6) 0.5501(2) 0.0319(13) Uani 1 1 d . . . . .
H17B H 0.8575 0.8873 0.5205 0.038 Uiso 1 1 calc R U . . .
C18B C 0.8063(3) 0.8239(8) 0.5611(3) 0.0465(17) Uani 1 1 d . . . . .
N21B N 0.7804(2) 0.7292(6) 0.5255(2) 0.0374(12) Uani 1 1 d . . . . .
H21B H 0.7944 0.7218 0.5022 0.045 Uiso 1 1 calc R U . . .
N22B N 0.5901(4) 0.3678(9) 0.5007(3) 0.077(2) Uani 1 1 d . . . . .
H22B H 0.5815 0.3567 0.5270 0.092 Uiso 1 1 calc R U . . .
C21B C 0.7328(3) 0.6397(8) 0.5214(3) 0.0467(17) Uani 1 1 d . . . . .
C22B C 0.7113(5) 0.6195(12) 0.5582(4) 0.098(4) Uani 1 1 d . . . . .
H22C H 0.7275 0.6671 0.5884 0.117 Uiso 1 1 calc R U . . .
C23B C 0.6647(5) 0.5269(14) 0.5504(5) 0.105(5) Uani 1 1 d . . . . .
H23B H 0.6506 0.5123 0.5761 0.126 Uiso 1 1 calc R U . . .
C24B C 0.6393(4) 0.4577(10) 0.5066(4) 0.066(2) Uani 1 1 d . . . . .
C25B C 0.6620(3) 0.4747(8) 0.4699(3) 0.0526(19) Uani 1 1 d . . . . .
H25B H 0.6461 0.4262 0.4398 0.063 Uiso 1 1 calc R U . . .
C26B C 0.7092(3) 0.5653(7) 0.4780(3) 0.0457(17) Uani 1 1 d . . . . .
H26B H 0.7251 0.5755 0.4532 0.055 Uiso 1 1 calc R U . . .
O37B O 0.5668(3) 0.2983(10) 0.4210(3) 0.105(3) Uani 1 1 d . . . . .
N31B N 0.3603(3) 0.0037(7) 0.4709(2) 0.0594(19) Uani 1 1 d . . . . .
H31B H 0.3415 -0.0415 0.4438 0.071 Uiso 1 1 calc R U . . .
C31B C 0.5050(4) 0.2293(11) 0.4666(4) 0.076(3) Uani 1 1 d . . . . .
C32B C 0.4834(6) 0.1158(15) 0.4372(5) 0.122(6) Uani 1 1 d . . . . .
H32B H 0.5011 0.0854 0.4153 0.146 Uiso 1 1 calc R U . . .
C33B C 0.4365(6) 0.0469(15) 0.4396(5) 0.114(5) Uani 1 1 d . . . . .
H33B H 0.4222 -0.0293 0.4184 0.137 Uiso 1 1 calc R U . . .
C34B C 0.4091(4) 0.0822(9) 0.4710(3) 0.058(2) Uani 1 1 d . . . . .
C35B C 0.4290(5) 0.1942(13) 0.4994(5) 0.102(4) Uani 1 1 d . . . . .
H35B H 0.4098 0.2239 0.5204 0.122 Uiso 1 1 calc R U . . .
C36B C 0.4777(5) 0.2687(13) 0.4989(5) 0.104(4) Uani 1 1 d . . . . .
H36B H 0.4917 0.3447 0.5202 0.125 Uiso 1 1 calc R U . . .
C37B C 0.5569(4) 0.3010(11) 0.4610(4) 0.078(3) Uani 1 1 d . . . . .
O48B O 0.3603(3) 0.0535(7) 0.5480(3) 0.078(2) Uani 1 1 d . . . . .
N41B N 0.1299(2) -0.4201(5) 0.52168(18) 0.0280(10) Uani 1 1 d . . . . .
C41B C 0.1557(2) -0.3408(7) 0.5623(2) 0.0332(13) Uani 1 1 d . . . . .
H41B H 0.1430 -0.3495 0.5890 0.040 Uiso 1 1 calc R U . . .
C42B C 0.2000(3) -0.2473(6) 0.5665(2) 0.0344(13) Uani 1 1 d . . . . .
H42B H 0.2177 -0.1964 0.5958 0.041 Uiso 1 1 calc R U . . .
C43B C 0.2178(3) -0.2300(7) 0.5259(2) 0.0356(14) Uani 1 1 d . . . . .
C44B C 0.1898(3) -0.3077(7) 0.4828(2) 0.0330(13) Uani 1 1 d . . . . .
H44B H 0.1999 -0.2973 0.4547 0.040 Uiso 1 1 calc R U . . .
C45B C 0.1468(3) -0.4002(7) 0.4828(2) 0.0343(14) Uani 1 1 d . . . . .
H45B H 0.1282 -0.4523 0.4539 0.041 Uiso 1 1 calc R U . . .
C46B C 0.2666(3) -0.1331(7) 0.5307(3) 0.0428(16) Uani 1 1 d . . . . .
H46B H 0.2829 -0.0858 0.5610 0.051 Uiso 1 1 calc R U . . .
C47B C 0.2897(3) -0.1060(7) 0.4965(3) 0.0469(18) Uani 1 1 d . . . . .
H47B H 0.2743 -0.1483 0.4652 0.056 Uiso 1 1 calc R U . . .
C48B C 0.3400(3) -0.0089(8) 0.5080(3) 0.0476(18) Uani 1 1 d . . . . .
N100 N 0.6754(3) 0.4623(7) 0.1910(2) 0.0517(15) Uani 1 1 d . . . . .
O100 O 0.7507(3) 0.5989(10) 0.1915(4) 0.108(3) Uani 1 1 d . . . . .
C103 C 0.6551(4) 0.3430(9) 0.2114(3) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.6868 0.3080 0.2401 0.091 Uiso 1 1 calc R U . . .
H10B H 0.6420 0.2708 0.1865 0.091 Uiso 1 1 calc R U . . .
H10C H 0.6232 0.3712 0.2212 0.091 Uiso 1 1 calc R U . . .
C102 C 0.6333(4) 0.5271(10) 0.1487(4) 0.070(2) Uani 1 1 d . . . . .
H10D H 0.6495 0.6119 0.1410 0.105 Uiso 1 1 calc R U . . .
H10E H 0.5987 0.5489 0.1557 0.105 Uiso 1 1 calc R U . . .
H10F H 0.6231 0.4647 0.1205 0.105 Uiso 1 1 calc R U . . .
C101 C 0.7311(4) 0.5028(11) 0.2084(4) 0.072(3) Uani 1 1 d . . . . .
H101 H 0.7571 0.4542 0.2356 0.086 Uiso 1 1 calc R U . . .
O1W O 0.3108(6) 0.8275(15) 0.3853(4) 0.185(7) Uani 1 1 d . . . . .
O2W O 0.5829(7) 0.3638(18) 0.6004(5) 0.223(8) Uani 1 1 d . . . . .
O3W O 0.2024(7) -0.309(2) 0.3645(6) 0.233(8) Uani 1 1 d . . . . .
O4W O 0.8638(10) 0.465(2) 0.6650(5) 0.299(12) Uani 1 1 d . . . . .
O5W O 0.5189(10) 0.322(4) 0.6399(8) 0.40(2) Uani 1 1 d . . . . .
O6W O 0.5941(10) 0.259(3) 0.3137(7) 0.376(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O12A 2.260(4) . ?
Cd1 N11B 2.280(4) . ?
Cd1 N41B 2.296(4) 1_675 ?
Cd1 O11A 2.331(5) 3_786 ?
Cd1 O21A 2.391(4) 4_686 ?
Cd1 O22A 2.399(4) 4_686 ?
Cd1 O11A 2.647(4) . ?
Cd1 C27A 2.725(5) 4_686 ?
O1A C24A 1.378(7) . ?
O1A C14A 1.384(7) . ?
O11A C17A 1.252(7) . ?
O11A Cd1 2.331(5) 3_786 ?
O12A C17A 1.257(7) . ?
C11A C16A 1.391(8) . ?
C11A C12A 1.395(9) . ?
C11A C17A 1.480(7) . ?
C12A C13A 1.392(8) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.373(9) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.377(9) . ?
C15A C16A 1.389(8) . ?
C15A H15A 0.9300 . ?
O21A C27A 1.258(7) . ?
O21A Cd1 2.391(4) 4_585 ?
O22A C27A 1.248(7) . ?
O22A Cd1 2.399(4) 4_585 ?
C21A C22A 1.380(8) . ?
C21A C26A 1.386(8) . ?
C21A C27A 1.484(7) . ?
C22A C23A 1.391(8) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.366(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.386(9) . ?
C25A C26A 1.377(8) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C27A Cd1 2.725(5) 4_585 ?
O18B C18B 1.229(8) . ?
N11B C15B 1.339(7) . ?
N11B C11B 1.343(7) . ?
C11B C12B 1.375(8) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.378(8) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.385(8) . ?
C13B C16B 1.458(8) . ?
C14B C15B 1.373(8) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.321(8) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.480(8) . ?
C17B H17B 0.9300 . ?
C18B N21B 1.336(9) . ?
N21B C21B 1.412(7) . ?
N21B H21B 0.8600 . ?
N22B C37B 1.299(12) . ?
N22B C24B 1.435(10) . ?
N22B H22B 0.8600 . ?
C21B C22B 1.352(11) . ?
C21B C26B 1.365(11) . ?
C22B C23B 1.394(11) . ?
C22B H22C 0.9300 . ?
C23B C24B 1.354(13) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.368(12) . ?
C25B C26B 1.391(9) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
O37B C37B 1.258(11) . ?
N31B C48B 1.336(9) . ?
N31B C34B 1.405(8) . ?
N31B H31B 0.8600 . ?
C31B C32B 1.356(15) . ?
C31B C36B 1.378(15) . ?
C31B C37B 1.499(10) . ?
C32B C33B 1.345(12) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.346(13) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.325(13) . ?
C35B C36B 1.389(11) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
O48B C48B 1.223(9) . ?
N41B C45B 1.336(7) . ?
N41B C41B 1.338(8) . ?
N41B Cd1 2.296(4) 1_435 ?
C41B C42B 1.373(8) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.395(9) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.387(9) . ?
C43B C46B 1.475(8) . ?
C44B C45B 1.373(8) . ?
C44B H44B 0.9300 . ?
C45B H45B 0.9300 . ?
C46B C47B 1.323(10) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.476(8) . ?
C47B H47B 0.9300 . ?
N100 C101 1.324(11) . ?
N100 C102 1.414(11) . ?
N100 C103 1.449(11) . ?
O100 C101 1.214(13) . ?
C103 H10A 0.9600 . ?
C103 H10B 0.9600 . ?
C103 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C101 H101 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12A Cd1 N11B 98.96(17) . . ?
O12A Cd1 N41B 93.63(17) . 1_675 ?
N11B Cd1 N41B 166.46(18) . 1_675 ?
O12A Cd1 O11A 128.72(14) . 3_786 ?
N11B Cd1 O11A 83.62(17) . 3_786 ?
N41B Cd1 O11A 84.64(17) 1_675 3_786 ?
O12A Cd1 O21A 85.08(14) . 4_686 ?
N11B Cd1 O21A 102.77(16) . 4_686 ?
N41B Cd1 O21A 83.15(17) 1_675 4_686 ?
O11A Cd1 O21A 144.71(13) 3_786 4_686 ?
O12A Cd1 O22A 139.53(15) . 4_686 ?
N11B Cd1 O22A 88.33(15) . 4_686 ?
N41B Cd1 O22A 85.28(15) 1_675 4_686 ?
O11A Cd1 O22A 91.53(14) 3_786 4_686 ?
O21A Cd1 O22A 54.57(13) 4_686 4_686 ?
O12A Cd1 O11A 52.03(14) . . ?
N11B Cd1 O11A 84.09(15) . . ?
N41B Cd1 O11A 99.96(15) 1_675 . ?
O11A Cd1 O11A 77.73(14) 3_786 . ?
O21A Cd1 O11A 137.04(13) 4_686 . ?
O22A Cd1 O11A 167.46(13) 4_686 . ?
O12A Cd1 C27A 112.56(16) . 4_686 ?
N11B Cd1 C27A 98.30(16) . 4_686 ?
N41B Cd1 C27A 81.28(17) 1_675 4_686 ?
O11A Cd1 C27A 117.71(16) 3_786 4_686 ?
O21A Cd1 C27A 27.49(15) 4_686 4_686 ?
O22A Cd1 C27A 27.25(15) 4_686 4_686 ?
O11A Cd1 C27A 164.51(16) . 4_686 ?
C24A O1A C14A 118.7(4) . . ?
C17A O11A Cd1 166.6(4) . 3_786 ?
C17A O11A Cd1 84.5(3) . . ?
Cd1 O11A Cd1 102.27(14) 3_786 . ?
C17A O12A Cd1 102.8(3) . . ?
C16A C11A C12A 120.5(5) . . ?
C16A C11A C17A 121.0(5) . . ?
C12A C11A C17A 118.5(5) . . ?
C13A C12A C11A 120.1(6) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 118.8(6) . . ?
C14A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C15A C14A C13A 121.8(5) . . ?
C15A C14A O1A 122.0(6) . . ?
C13A C14A O1A 116.0(6) . . ?
C14A C15A C16A 120.1(6) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C11A 118.8(6) . . ?
O11A C17A O12A 120.7(5) . . ?
O11A C17A C11A 119.9(5) . . ?
O12A C17A C11A 119.5(5) . . ?
C27A O21A Cd1 91.2(3) . 4_585 ?
C27A O22A Cd1 91.1(3) . 4_585 ?
C22A C21A C26A 119.0(5) . . ?
C22A C21A C27A 120.5(5) . . ?
C26A C21A C27A 120.5(5) . . ?
C21A C22A C23A 121.1(5) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 118.5(5) . . ?
C24A C23A H23A 120.8 . . ?
C22A C23A H23A 120.8 . . ?
C23A C24A O1A 115.6(5) . . ?
C23A C24A C25A 121.8(5) . . ?
O1A C24A C25A 122.3(5) . . ?
C26A C25A C24A 118.8(5) . . ?
C26A C25A H25A 120.6 . . ?
C24A C25A H25A 120.6 . . ?
C25A C26A C21A 120.8(5) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
O22A C27A O21A 122.4(5) . . ?
O22A C27A C21A 119.5(5) . . ?
O21A C27A C21A 118.1(5) . . ?
O22A C27A Cd1 61.6(3) . 4_585 ?
O21A C27A Cd1 61.3(3) . 4_585 ?
C21A C27A Cd1 170.6(4) . 4_585 ?
C15B N11B C11B 116.8(5) . . ?
C15B N11B Cd1 121.6(4) . . ?
C11B N11B Cd1 121.0(4) . . ?
N11B C11B C12B 123.5(5) . . ?
N11B C11B H11B 118.3 . . ?
C12B C11B H11B 118.3 . . ?
C11B C12B C13B 119.6(5) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C14B C13B C12B 117.0(5) . . ?
C14B C13B C16B 122.3(5) . . ?
C12B C13B C16B 120.7(5) . . ?
C15B C14B C13B 120.4(5) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
N11B C15B C14B 122.8(5) . . ?
N11B C15B H15B 118.6 . . ?
C14B C15B H15B 118.6 . . ?
C17B C16B C13B 123.0(6) . . ?
C17B C16B H16B 118.5 . . ?
C13B C16B H16B 118.5 . . ?
C16B C17B C18B 123.9(6) . . ?
C16B C17B H17B 118.1 . . ?
C18B C17B H17B 118.1 . . ?
O18B C18B N21B 124.9(6) . . ?
O18B C18B C17B 122.8(6) . . ?
N21B C18B C17B 112.2(6) . . ?
C18B N21B C21B 128.2(6) . . ?
C18B N21B H21B 115.9 . . ?
C21B N21B H21B 115.9 . . ?
C37B N22B C24B 128.6(8) . . ?
C37B N22B H22B 115.7 . . ?
C24B N22B H22B 115.7 . . ?
C22B C21B C26B 118.9(7) . . ?
C22B C21B N21B 124.3(7) . . ?
C26B C21B N21B 116.7(6) . . ?
C21B C22B C23B 119.6(9) . . ?
C21B C22B H22C 120.2 . . ?
C23B C22B H22C 120.2 . . ?
C24B C23B C22B 121.9(8) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C23B C24B C25B 118.7(7) . . ?
C23B C24B N22B 118.7(8) . . ?
C25B C24B N22B 122.6(8) . . ?
C24B C25B C26B 119.4(8) . . ?
C24B C25B H25B 120.3 . . ?
C26B C25B H25B 120.3 . . ?
C21B C26B C25B 121.5(7) . . ?
C21B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
C48B N31B C34B 127.4(7) . . ?
C48B N31B H31B 116.3 . . ?
C34B N31B H31B 116.3 . . ?
C32B C31B C36B 117.5(8) . . ?
C32B C31B C37B 116.8(9) . . ?
C36B C31B C37B 125.7(9) . . ?
C33B C32B C31B 120.3(11) . . ?
C33B C32B H32B 119.9 . . ?
C31B C32B H32B 119.9 . . ?
C34B C33B C32B 123.6(10) . . ?
C34B C33B H33B 118.2 . . ?
C32B C33B H33B 118.2 . . ?
C35B C34B C33B 116.9(8) . . ?
C35B C34B N31B 123.5(8) . . ?
C33B C34B N31B 119.5(8) . . ?
C34B C35B C36B 122.0(10) . . ?
C34B C35B H35B 119.0 . . ?
C36B C35B H35B 119.0 . . ?
C31B C36B C35B 119.6(10) . . ?
C31B C36B H36B 120.2 . . ?
C35B C36B H36B 120.2 . . ?
O37B C37B N22B 122.9(7) . . ?
O37B C37B C31B 122.8(9) . . ?
N22B C37B C31B 114.3(9) . . ?
C45B N41B C41B 117.1(5) . . ?
C45B N41B Cd1 123.1(4) . 1_435 ?
C41B N41B Cd1 118.9(4) . 1_435 ?
N41B C41B C42B 123.4(6) . . ?
N41B C41B H41B 118.3 . . ?
C42B C41B H41B 118.3 . . ?
C41B C42B C43B 118.7(6) . . ?
C41B C42B H42B 120.7 . . ?
C43B C42B H42B 120.7 . . ?
C44B C43B C42B 118.5(5) . . ?
C44B C43B C46B 122.5(6) . . ?
C42B C43B C46B 119.0(6) . . ?
C45B C44B C43B 118.2(6) . . ?
C45B C44B H44B 120.9 . . ?
C43B C44B H44B 120.9 . . ?
N41B C45B C44B 124.1(6) . . ?
N41B C45B H45B 117.9 . . ?
C44B C45B H45B 117.9 . . ?
C47B C46B C43B 127.0(7) . . ?
C47B C46B H46B 116.5 . . ?
C43B C46B H46B 116.5 . . ?
C46B C47B C48B 120.1(7) . . ?
C46B C47B H47B 119.9 . . ?
C48B C47B H47B 119.9 . . ?
O48B C48B N31B 124.2(6) . . ?
O48B C48B C47B 122.3(6) . . ?
N31B C48B C47B 113.5(6) . . ?
C101 N100 C102 121.4(9) . . ?
C101 N100 C103 122.2(8) . . ?
C102 N100 C103 116.3(7) . . ?
N100 C103 H10A 109.5 . . ?
N100 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
N100 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
N100 C102 H10D 109.5 . . ?
N100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O100 C101 N100 124.7(11) . . ?
O100 C101 H101 117.6 . . ?
N100 C101 H101 117.6 . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.111



# SQUEEZE RESULTS (Version = 290617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.250 -0.055 0.250 785 46 ' '
2 0.750 -0.064 0.750 786 46 ' '
3 0.200 0.101 0.853 21 1 ' '
4 0.700 0.398 0.353 21 1 ' '
5 0.300 0.601 0.647 21 1 ' '
6 0.800 0.898 0.147 21 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_MOF-2
_database_code_depnum_ccdc_archive 'CCDC 1856604'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-11-09 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         ?
_chemical_formula_sum            'C44 H73 Co N6 O21'
_chemical_formula_weight         1081.01

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'
Co Co 0.3494 0.9721 '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                   9.774(7)
_cell_length_b                   13.183(10)
_cell_length_c                   22.520(12)
_cell_angle_alpha                103.44(3)
_cell_angle_beta                 95.59(2)
_cell_angle_gamma                96.68(3)
_cell_volume                     2780(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7093
_cell_measurement_theta_min      0.937
_cell_measurement_theta_max      26.384

_exptl_crystal_description       block
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.926
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemispehere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35206
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.937
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11001
_reflns_number_gt                7093
_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       ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11001
_refine_ls_number_parameters     559
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.41518(4) 0.91472(3) 1.05429(2) 0.03374(15) Uani 1 1 d . . . . .
O21A O -0.5806(2) 0.87931(18) 0.98927(9) 0.0457(5) Uani 1 1 d . . . . .
O22A O -0.6581(2) 0.93158(16) 0.90647(8) 0.0399(5) Uani 1 1 d . . . . .
O11A O -0.7396(2) 0.1403(2) 0.87366(11) 0.0546(6) Uani 1 1 d . . . . .
O12A O -0.5930(2) 0.24529(17) 0.94672(10) 0.0483(6) Uani 1 1 d . . . . .
O21B O 0.6172(4) 1.1684(3) 0.59355(16) 0.0972(12) Uani 1 1 d . . . . .
C11 C -0.7689(13) 0.4174(9) 0.7923(5) 0.068(3) Uani 0.5 1 d . . P A 1
C12 C -0.7452(11) 0.5167(9) 0.8277(3) 0.052(3) Uani 0.5 1 d . . P A 1
C13 C -0.7385(15) 0.6083(11) 0.8021(5) 0.074(4) Uani 0.5 1 d . . P A 1
C14 C -0.785(2) 0.5883(10) 0.7406(5) 0.133(7) Uani 0.5 1 d . . P A 1
C15 C -0.836(3) 0.4847(9) 0.7066(6) 0.210(12) Uani 0.5 1 d . . P A 1
C16 C -0.811(2) 0.3972(9) 0.7303(5) 0.135(6) Uani 0.5 1 d . . P A 1
C11A C -0.8426(14) 0.4146(10) 0.8118(7) 0.091(4) Uani 0.5 1 d . . P A 2
C12A C -0.768(2) 0.5253(11) 0.8535(7) 0.141(7) Uani 0.5 1 d . . P A 2
C13A C -0.8179(17) 0.6070(11) 0.8196(7) 0.104(5) Uani 0.5 1 d . . P A 2
C14A C -0.9059(18) 0.5868(10) 0.7664(7) 0.147(7) Uani 0.5 1 d . . P A 2
C15A C -0.986(2) 0.4820(12) 0.7378(9) 0.192(10) Uani 0.5 1 d . . P A 2
C16A C -0.9325(15) 0.3954(8) 0.7573(6) 0.110(5) Uani 0.5 1 d . . P A 2
C17A C -0.7792(6) 0.3237(3) 0.8259(2) 0.107(2) Uani 1 1 d . . . . .
H17A H -0.8430 0.2636 0.8082 0.128 Uiso 1 1 calc R U . A 1
C18A C -0.7023(5) 0.3275(3) 0.87704(19) 0.0774(13) Uani 1 1 d . . . . .
H18A H -0.6589 0.3929 0.9007 0.093 Uiso 1 1 calc R U . . .
C19A C -0.6798(4) 0.2309(3) 0.90001(16) 0.0489(8) Uani 1 1 d . . . . .
C27A C -0.7320(6) 0.7160(3) 0.8435(2) 0.107(2) Uani 1 1 d . . . . .
H27A H -0.7713 0.7653 0.8264 0.128 Uiso 1 1 calc R U . A 1
C28A C -0.6761(4) 0.7484(3) 0.90198(16) 0.0565(9) Uani 1 1 d . . . . .
H28A H -0.6618 0.6978 0.9237 0.068 Uiso 1 1 calc R U . . .
C29A C -0.6354(3) 0.8603(2) 0.93436(12) 0.0368(7) Uani 1 1 d . . . . .
O18B O 0.9483(3) 0.8564(2) 0.32261(12) 0.0737(8) Uani 1 1 d . . . . .
N11B N 1.4379(2) 0.9211(2) 0.12002(10) 0.0375(6) Uani 1 1 d . . . . .
C11B C 1.3429(4) 0.8363(3) 0.11315(15) 0.0522(9) Uani 1 1 d . . . . .
H11B H 1.3417 0.7797 0.0795 0.063 Uiso 1 1 calc R U . . .
C12B C 1.2474(4) 0.8285(3) 0.15293(15) 0.0536(9) Uani 1 1 d . . . . .
H12B H 1.1844 0.7672 0.1464 0.064 Uiso 1 1 calc R U . . .
C13B C 1.2447(3) 0.9131(3) 0.20374(13) 0.0417(7) Uani 1 1 d . . . . .
C14B C 1.3408(3) 1.0009(3) 0.21027(13) 0.0416(7) Uani 1 1 d . . . . .
H14B H 1.3430 1.0592 0.2431 0.050 Uiso 1 1 calc R U . . .
C15B C 1.4338(3) 1.0026(2) 0.16824(12) 0.0354(7) Uani 1 1 d . . . . .
H15B H 1.4972 1.0634 0.1734 0.042 Uiso 1 1 calc R U . . .
C16B C 1.1444(3) 0.9014(3) 0.24693(15) 0.0496(8) Uani 1 1 d . . . . .
H16B H 1.0846 0.8379 0.2371 0.060 Uiso 1 1 calc R U . . .
C17B C 1.1282(3) 0.9695(3) 0.29802(13) 0.0436(8) Uani 1 1 d . . . . .
H17B H 1.1846 1.0345 0.3104 0.052 Uiso 1 1 calc R U . . .
C18B C 1.0189(3) 0.9419(3) 0.33590(14) 0.0461(8) Uani 1 1 d . . . . .
N21B N 1.0074(3) 1.0216(2) 0.38439(11) 0.0504(7) Uani 1 1 d . . . . .
H21B H 1.0648 1.0784 0.3891 0.061 Uiso 1 1 calc R U . . .
C21B C 0.9136(3) 1.0237(4) 0.42813(15) 0.0588(10) Uani 1 1 d . . . . .
C22B C 0.9161(4) 1.1195(4) 0.47100(17) 0.0788(13) Uani 1 1 d . . . . .
H22B H 0.9781 1.1776 0.4693 0.095 Uiso 1 1 calc R U . . .
C23B C 0.8292(5) 1.1296(5) 0.5156(2) 0.1009(18) Uani 1 1 d . . . . .
H23B H 0.8313 1.1943 0.5434 0.121 Uiso 1 1 calc R U . . .
C24B C 0.7394(4) 1.0443(6) 0.51895(18) 0.097(2) Uani 1 1 d . . . . .
C25B C 0.7348(4) 0.9484(5) 0.47641(19) 0.0898(17) Uani 1 1 d . . . . .
H25B H 0.6718 0.8908 0.4780 0.108 Uiso 1 1 calc R U . . .
C26B C 0.8246(4) 0.9381(4) 0.43125(16) 0.0700(12) Uani 1 1 d . . . . .
H26B H 0.8236 0.8734 0.4036 0.084 Uiso 1 1 calc R U . . .
C27B C 0.6472(5) 1.0676(10) 0.5671(2) 0.208(6) Uani 1 1 d D . . . .
N31B N 0.5976(4) 1.0063(5) 0.58742(18) 0.127(2) Uani 1 1 d D . . . .
H31B H 0.6218 0.9454 0.5738 0.152 Uiso 1 1 calc R U . . .
N32B N 0.2160(2) 0.9803(2) 0.76102(11) 0.0470(7) Uani 1 1 d . . . . .
H32B H 0.2263 1.0340 0.7921 0.056 Uiso 1 1 calc R U . . .
C31B C 0.4976(4) 1.0069(5) 0.63332(18) 0.0892(18) Uani 1 1 d . . . . .
C32B C 0.4269(4) 0.9129(5) 0.63139(18) 0.0941(18) Uani 1 1 d . . . . .
H32A H 0.4422 0.8544 0.6020 0.113 Uiso 1 1 calc R U . . .
C33B C 0.3300(4) 0.8991(4) 0.67229(16) 0.0738(12) Uani 1 1 d . . . . .
H33B H 0.2817 0.8328 0.6696 0.089 Uiso 1 1 calc R U . . .
C34B C 0.3079(3) 0.9859(3) 0.71647(14) 0.0548(10) Uani 1 1 d . . . . .
C35B C 0.3792(4) 1.0824(4) 0.71951(17) 0.0682(12) Uani 1 1 d . . . . .
H35B H 0.3645 1.1409 0.7491 0.082 Uiso 1 1 calc R U . . .
C36B C 0.4748(4) 1.0937(4) 0.6783(2) 0.0827(15) Uani 1 1 d . . . . .
H36B H 0.5236 1.1598 0.6808 0.099 Uiso 1 1 calc R U . . .
O48B O 0.0840(3) 0.8192(2) 0.72025(11) 0.0632(7) Uani 1 1 d . . . . .
N41B N -0.2831(2) 0.8991(2) 0.98270(10) 0.0359(6) Uani 1 1 d . . . . .
C41B C -0.3059(3) 0.8099(3) 0.93713(14) 0.0467(8) Uani 1 1 d . . . . .
H41B H -0.3715 0.7551 0.9405 0.056 Uiso 1 1 calc R U . . .
C42B C -0.2370(3) 0.7955(3) 0.88572(14) 0.0480(8) Uani 1 1 d . . . . .
H42B H -0.2577 0.7328 0.8553 0.058 Uiso 1 1 calc R U . . .
C43B C -0.1373(3) 0.8746(3) 0.87945(13) 0.0398(7) Uani 1 1 d . . . . .
C44B C -0.1150(3) 0.9664(3) 0.92630(13) 0.0392(7) Uani 1 1 d . . . . .
H44B H -0.0503 1.0225 0.9240 0.047 Uiso 1 1 calc R U . . .
C45B C -0.1876(3) 0.9754(2) 0.97612(13) 0.0363(7) Uani 1 1 d . . . . .
H45B H -0.1693 1.0378 1.0068 0.044 Uiso 1 1 calc R U . . .
C46B C -0.0619(3) 0.8579(3) 0.82586(13) 0.0425(7) Uani 1 1 d . . . . .
H46B H -0.0882 0.7952 0.7958 0.051 Uiso 1 1 calc R U . . .
C47B C 0.0414(3) 0.9252(3) 0.81673(13) 0.0418(8) Uani 1 1 d . . . . .
H47B H 0.0689 0.9888 0.8459 0.050 Uiso 1 1 calc R U . . .
C48B C 0.1146(3) 0.9016(3) 0.76091(14) 0.0424(8) Uani 1 1 d . . . . .
O1W O 0.7458(4) 0.8079(3) 0.5824(2) 0.1313(14) Uani 1 1 d . . . . .
O2W O -0.4336(5) 0.4222(3) 1.0139(2) 0.159(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O21A 2.005(2) . ?
Co1 O22A 2.026(3) 2_477 ?
Co1 O12A 2.115(3) 2_467 ?
Co1 N41B 2.150(2) . ?
Co1 N11B 2.155(2) 1_356 ?
Co1 O11A 2.403(2) 2_467 ?
O21A C29A 1.255(3) . ?
O22A C29A 1.274(3) . ?
O22A Co1 2.026(2) 2_477 ?
O11A C19A 1.249(4) . ?
O11A Co1 2.402(2) 2_467 ?
O12A C19A 1.248(4) . ?
O12A Co1 2.115(3) 2_467 ?
O21B C27B 1.400(12) . ?
C11 C12 1.345(17) . ?
C11 C16 1.372(15) . ?
C11 C17A 1.590(11) . ?
C12 C13 1.451(16) . ?
C13 C14 1.370(16) . ?
C13 C27A 1.497(14) . ?
C14 C15 1.406(17) . ?
C15 C16 1.413(15) . ?
C11A C16A 1.391(16) . ?
C11A C17A 1.494(12) . ?
C11A C12A 1.59(2) . ?
C12A C13A 1.553(18) . ?
C13A C14A 1.358(18) . ?
C13A C27A 1.527(15) . ?
C14A C15A 1.472(19) . ?
C15A C16A 1.446(16) . ?
C17A C18A 1.300(5) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.512(5) . ?
C18A H18A 0.9300 . ?
C27A C28A 1.326(5) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.474(5) . ?
C28A H28A 0.9300 . ?
O18B C18B 1.207(4) . ?
N11B C11B 1.337(4) . ?
N11B C15B 1.346(4) . ?
N11B Co1 2.155(2) 1_754 ?
C11B C12B 1.366(4) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.405(5) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.373(4) . ?
C13B C16B 1.466(4) . ?
C14B C15B 1.377(4) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.321(5) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.495(4) . ?
C17B H17B 0.9300 . ?
C18B N21B 1.352(4) . ?
N21B C21B 1.408(4) . ?
N21B H21B 0.8600 . ?
C21B C26B 1.362(5) . ?
C21B C22B 1.396(6) . ?
C22B C23B 1.371(5) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.365(8) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.391(7) . ?
C24B C27B 1.478(6) . ?
C25B C26B 1.400(5) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C27B N31B 1.104(9) . ?
N31B C31B 1.490(5) . ?
N31B H31B 0.8600 . ?
N32B C48B 1.348(4) . ?
N32B C34B 1.419(4) . ?
N32B H32B 0.8600 . ?
C31B C32B 1.336(7) . ?
C31B C36B 1.396(7) . ?
C32B C33B 1.410(5) . ?
C32B H32A 0.9300 . ?
C33B C34B 1.384(6) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.361(5) . ?
C35B C36B 1.400(5) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
O48B C48B 1.232(4) . ?
N41B C45B 1.335(4) . ?
N41B C41B 1.349(4) . ?
C41B C42B 1.381(4) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.384(4) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.388(4) . ?
C43B C46B 1.462(4) . ?
C44B C45B 1.375(4) . ?
C44B H44B 0.9300 . ?
C45B H45B 0.9300 . ?
C46B C47B 1.329(4) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.495(4) . ?
C47B H47B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21A Co1 O22A 118.68(9) . 2_477 ?
O21A Co1 O12A 92.92(10) . 2_467 ?
O22A Co1 O12A 148.17(9) 2_477 2_467 ?
O21A Co1 N41B 88.87(10) . . ?
O22A Co1 N41B 95.28(9) 2_477 . ?
O12A Co1 N41B 88.53(9) 2_467 . ?
O21A Co1 N11B 86.41(10) . 1_356 ?
O22A Co1 N11B 88.84(9) 2_477 1_356 ?
O12A Co1 N11B 89.59(9) 2_467 1_356 ?
N41B Co1 N11B 174.83(10) . 1_356 ?
O21A Co1 O11A 149.16(10) . 2_467 ?
O22A Co1 O11A 91.27(9) 2_477 2_467 ?
O12A Co1 O11A 56.90(9) 2_467 2_467 ?
N41B Co1 O11A 95.88(9) . 2_467 ?
N11B Co1 O11A 87.12(9) 1_356 2_467 ?
C29A O21A Co1 152.22(19) . . ?
C29A O22A Co1 121.02(19) . 2_477 ?
C19A O11A Co1 84.5(2) . 2_467 ?
C19A O12A Co1 97.8(2) . 2_467 ?
C12 C11 C16 120.9(9) . . ?
C12 C11 C17A 117.9(8) . . ?
C16 C11 C17A 119.8(10) . . ?
C11 C12 C13 122.6(8) . . ?
C14 C13 C12 115.4(12) . . ?
C14 C13 C27A 120.9(11) . . ?
C12 C13 C27A 120.0(8) . . ?
C15 C14 C13 120.2(11) . . ?
C14 C15 C16 121.2(10) . . ?
C11 C16 C15 116.8(10) . . ?
C16A C11A C17A 117.4(11) . . ?
C16A C11A C12A 127.8(11) . . ?
C17A C11A C12A 112.9(10) . . ?
C13A C12A C11A 104.3(12) . . ?
C14A C13A C27A 118.9(10) . . ?
C14A C13A C12A 127.1(13) . . ?
C27A C13A C12A 112.6(11) . . ?
C13A C14A C15A 122.6(12) . . ?
C14A C15A C16A 115.2(13) . . ?
C11A C16A C15A 120.0(11) . . ?
C18A C17A C11A 124.4(7) . . ?
C18A C17A C11 122.8(6) . . ?
C18A C17A H17A 118.6 . . ?
C11 C17A H17A 118.6 . . ?
C17A C18A C19A 123.3(4) . . ?
C17A C18A H18A 118.3 . . ?
C19A C18A H18A 118.3 . . ?
O12A C19A O11A 120.4(3) . . ?
O12A C19A C18A 116.2(3) . . ?
O11A C19A C18A 123.4(3) . . ?
C28A C27A C13 126.9(6) . . ?
C28A C27A C13A 120.2(6) . . ?
C28A C27A H27A 116.6 . . ?
C13 C27A H27A 116.6 . . ?
C27A C28A C29A 123.6(3) . . ?
C27A C28A H28A 118.2 . . ?
C29A C28A H28A 118.2 . . ?
O21A C29A O22A 123.7(3) . . ?
O21A C29A C28A 116.6(3) . . ?
O22A C29A C28A 119.7(3) . . ?
C11B N11B C15B 116.5(3) . . ?
C11B N11B Co1 117.6(2) . 1_754 ?
C15B N11B Co1 125.9(2) . 1_754 ?
N11B C11B C12B 123.5(3) . . ?
N11B C11B H11B 118.3 . . ?
C12B C11B H11B 118.3 . . ?
C11B C12B C13B 119.9(3) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 116.6(3) . . ?
C14B C13B C16B 124.4(3) . . ?
C12B C13B C16B 118.9(3) . . ?
C13B C14B C15B 120.0(3) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
N11B C15B C14B 123.5(3) . . ?
N11B C15B H15B 118.3 . . ?
C14B C15B H15B 118.3 . . ?
C17B C16B C13B 128.2(3) . . ?
C17B C16B H16B 115.9 . . ?
C13B C16B H16B 115.9 . . ?
C16B C17B C18B 119.8(3) . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B H17B 120.1 . . ?
O18B C18B N21B 125.0(3) . . ?
O18B C18B C17B 121.7(3) . . ?
N21B C18B C17B 113.3(3) . . ?
C18B N21B C21B 128.3(3) . . ?
C18B N21B H21B 115.8 . . ?
C21B N21B H21B 115.8 . . ?
C26B C21B C22B 119.4(3) . . ?
C26B C21B N21B 123.8(4) . . ?
C22B C21B N21B 116.8(4) . . ?
C23B C22B C21B 121.3(5) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C22B C23B C24B 119.7(5) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
C23B C24B C25B 119.8(4) . . ?
C23B C24B C27B 113.9(7) . . ?
C25B C24B C27B 126.1(6) . . ?
C26B C25B C24B 120.3(4) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C21B C26B C25B 119.4(4) . . ?
C21B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
N31B C27B O21B 112.8(5) . . ?
N31B C27B C24B 122.6(11) . . ?
O21B C27B C24B 124.5(8) . . ?
C27B N31B C31B 133.6(8) . . ?
C27B N31B H31B 113.2 . . ?
C31B N31B H31B 113.2 . . ?
C48B N32B C34B 128.3(3) . . ?
C48B N32B H32B 115.8 . . ?
C34B N32B H32B 115.8 . . ?
C32B C31B C36B 118.1(4) . . ?
C32B C31B N31B 115.1(5) . . ?
C36B C31B N31B 126.8(5) . . ?
C31B C32B C33B 122.4(5) . . ?
C31B C32B H32A 118.8 . . ?
C33B C32B H32A 118.8 . . ?
C34B C33B C32B 118.9(4) . . ?
C34B C33B H33B 120.6 . . ?
C32B C33B H33B 120.6 . . ?
C35B C34B C33B 119.7(3) . . ?
C35B C34B N32B 116.8(3) . . ?
C33B C34B N32B 123.5(4) . . ?
C34B C35B C36B 120.2(4) . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B H35B 119.9 . . ?
C31B C36B C35B 120.7(4) . . ?
C31B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C45B N41B C41B 116.2(2) . . ?
C45B N41B Co1 124.9(2) . . ?
C41B N41B Co1 118.50(19) . . ?
N41B C41B C42B 123.5(3) . . ?
N41B C41B H41B 118.3 . . ?
C42B C41B H41B 118.3 . . ?
C41B C42B C43B 120.0(3) . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B C42B 116.2(3) . . ?
C44B C43B C46B 124.0(3) . . ?
C42B C43B C46B 119.8(3) . . ?
C43B C44B C45B 120.7(3) . . ?
C43B C44B H44B 119.6 . . ?
C45B C44B H44B 119.6 . . ?
N41B C45B C44B 123.4(3) . . ?
N41B C45B H45B 118.3 . . ?
C44B C45B H45B 118.3 . . ?
C47B C46B C43B 125.2(3) . . ?
C47B C46B H46B 117.4 . . ?
C43B C46B H46B 117.4 . . ?
C46B C47B C48B 121.9(3) . . ?
C46B C47B H47B 119.0 . . ?
C48B C47B H47B 119.0 . . ?
O48B C48B N32B 125.1(3) . . ?
O48B C48B C47B 122.8(3) . . ?
N32B C48B C47B 112.1(3) . . ?

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.067




# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.027 0.500 0.046 1082 346 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_MOF-4
_database_code_depnum_ccdc_archive 'CCDC 1856606'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-11-09 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         ?
_chemical_formula_sum            'C49 H59 Co N6 O14'
_chemical_formula_weight         1014.95

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   23.803(2)
_cell_length_b                   9.7214(10)
_cell_length_c                   23.932(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.862(4)
_cell_angle_gamma                90
_cell_volume                     5376.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      2.738
_cell_measurement_theta_max      26.677

_exptl_crystal_description       Block
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.926
_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      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemispehere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46958
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         26.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11068
_reflns_number_gt                6562
_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       ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11068
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2569
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.07598(2) 1.39842(5) 0.52284(2) 0.0529(2) Uani 1 1 d . . . . .
O1A O 1.09198(14) 1.6998(7) 0.82182(13) 0.165(2) Uani 1 1 d . . . . .
O11A O 1.34912(12) 1.7381(3) 0.97308(12) 0.0837(9) Uani 1 1 d . . . . .
O12A O 1.35587(12) 1.8722(3) 0.90211(13) 0.0740(8) Uani 1 1 d . . . . .
C11A C 1.26602(16) 1.7618(4) 0.89529(14) 0.0675(10) Uani 1 1 d . . . . .
C12A C 1.2361(2) 1.8517(6) 0.8568(2) 0.1015(16) Uani 1 1 d . . . . .
H12A H 1.2548 1.9282 0.8465 0.122 Uiso 1 1 calc R U . . .
C13A C 1.1778(2) 1.8320(9) 0.8322(2) 0.127(2) Uani 1 1 d . . . . .
H13A H 1.1569 1.8966 0.8068 0.153 Uiso 1 1 calc R U . . .
C14A C 1.1517(2) 1.7182(9) 0.8454(2) 0.118(2) Uani 1 1 d . . . . .
C15A C 1.1808(3) 1.6213(7) 0.8826(3) 0.120(2) Uani 1 1 d . . . . .
H15A H 1.1624 1.5418 0.8906 0.144 Uiso 1 1 calc R U . . .
C16A C 1.2378(2) 1.6447(6) 0.9077(2) 0.1002(15) Uani 1 1 d . . . . .
H16A H 1.2582 1.5808 0.9338 0.120 Uiso 1 1 calc R U . . .
C17A C 1.32772(17) 1.7894(4) 0.92485(16) 0.0660(10) Uani 1 1 d . . . . .
O21A O 1.04301(12) 1.5593(3) 0.55676(11) 0.0671(7) Uani 1 1 d . . . . .
O22A O 0.95898(10) 1.6517(3) 0.56047(10) 0.0642(7) Uani 1 1 d . . . . .
C21A C 1.03179(15) 1.6392(4) 0.64687(15) 0.0620(9) Uani 1 1 d . . . . .
C22A C 0.99739(17) 1.6960(6) 0.67917(18) 0.0902(15) Uani 1 1 d . . . . .
H22A H 0.9595 1.7204 0.6616 0.108 Uiso 1 1 calc R U . . .
C23A C 1.0185(2) 1.7174(8) 0.7377(2) 0.125(2) Uani 1 1 d . . . . .
H23A H 0.9951 1.7563 0.7595 0.150 Uiso 1 1 calc R U . . .
C24A C 1.07394(19) 1.6807(8) 0.76260(18) 0.112(2) Uani 1 1 d . . . . .
C25A C 1.10897(19) 1.6221(6) 0.73168(19) 0.1006(18) Uani 1 1 d . . . . .
H25A H 1.1465 1.5960 0.7497 0.121 Uiso 1 1 calc R U . . .
C26A C 1.08815(16) 1.6022(5) 0.67381(17) 0.0755(12) Uani 1 1 d . . . . .
H26A H 1.1119 1.5636 0.6523 0.091 Uiso 1 1 calc R U . . .
C27A C 1.00990(15) 1.6139(4) 0.58342(15) 0.0559(9) Uani 1 1 d . . . . .
O18B O 0.81783(19) 0.8468(5) 0.66162(16) 0.1275(15) Uani 1 1 d . . . . .
N11B N 1.02184(12) 1.2600(3) 0.55647(13) 0.0610(8) Uani 1 1 d . . . . .
C11B C 0.98582(17) 1.1721(4) 0.52351(17) 0.0689(10) Uani 1 1 d . . . . .
H11B H 0.9867 1.1650 0.4850 0.083 Uiso 1 1 calc R U . . .
C12B C 0.94759(18) 1.0915(4) 0.54300(18) 0.0688(11) Uani 1 1 d . . . . .
H12B H 0.9240 1.0304 0.5180 0.083 Uiso 1 1 calc R U . . .
C13B C 0.94367(18) 1.1001(4) 0.59987(18) 0.0683(10) Uani 1 1 d . . . . .
C14B C 0.9804(2) 1.1905(5) 0.63363(18) 0.0824(13) Uani 1 1 d . . . . .
H14B H 0.9801 1.1998 0.6722 0.099 Uiso 1 1 calc R U . . .
C15B C 1.01793(18) 1.2685(5) 0.61107(17) 0.0788(12) Uani 1 1 d . . . . .
H15B H 1.0419 1.3304 0.6352 0.095 Uiso 1 1 calc R U . . .
C16B C 0.90248(19) 1.0169(5) 0.62227(19) 0.0809(12) Uani 1 1 d . . . . .
H16B H 0.8999 1.0326 0.6599 0.097 Uiso 1 1 calc R U . . .
C17B C 0.86938(19) 0.9227(4) 0.59290(19) 0.0752(12) Uani 1 1 d . . . . .
H17B H 0.8738 0.9048 0.5560 0.090 Uiso 1 1 calc R U . . .
C18B C 0.8250(2) 0.8406(5) 0.6128(2) 0.0829(13) Uani 1 1 d . . . . .
N21B N 0.79472(15) 0.7595(4) 0.57188(16) 0.0808(10) Uani 1 1 d . . . . .
H21B H 0.8060 0.7602 0.5403 0.097 Uiso 1 1 calc R U . . .
N22B N 0.6029(2) 0.4093(5) 0.5546(3) 0.133(2) Uani 1 1 d . . . . .
H22B H 0.5964 0.3829 0.5868 0.159 Uiso 1 1 calc R U . . .
C21B C 0.74693(18) 0.6719(4) 0.5713(2) 0.0796(12) Uani 1 1 d . . . . .
C22B C 0.7216(2) 0.6119(6) 0.5210(3) 0.1058(19) Uani 1 1 d . . . . .
H22C H 0.7362 0.6309 0.4891 0.127 Uiso 1 1 calc R U . . .
C23B C 0.6753(2) 0.5242(7) 0.5140(3) 0.121(2) Uani 1 1 d . . . . .
H23B H 0.6595 0.4841 0.4785 0.145 Uiso 1 1 calc R U . . .
C24B C 0.6531(2) 0.4974(5) 0.5597(3) 0.1082(19) Uani 1 1 d . . . . .
C25B C 0.6787(3) 0.5551(8) 0.6119(3) 0.136(3) Uani 1 1 d . . . . .
H25B H 0.6639 0.5355 0.6437 0.164 Uiso 1 1 calc R U . . .
C26B C 0.7261(3) 0.6422(7) 0.6185(3) 0.123(2) Uani 1 1 d . . . . .
H26B H 0.7434 0.6795 0.6543 0.148 Uiso 1 1 calc R U . . .
O31B O 0.5741(3) 0.4021(8) 0.4503(4) 0.220(4) Uani 1 1 d . . . . .
N31B N 0.38231(17) 0.0007(4) 0.5055(2) 0.1073(14) Uani 1 1 d . . . . .
H31B H 0.3836 -0.0400 0.5377 0.129 Uiso 1 1 calc R U . . .
C31B C 0.5682(3) 0.3665(7) 0.5112(5) 0.150(3) Uani 1 1 d . . . . .
C32B C 0.5192(3) 0.2771(6) 0.5093(4) 0.115(2) Uani 1 1 d . . . . .
C33B C 0.4758(3) 0.2684(7) 0.4624(4) 0.137(3) Uani 1 1 d . . . . .
H33B H 0.4770 0.3232 0.4308 0.164 Uiso 1 1 calc R U . . .
C34B C 0.4288(3) 0.1805(6) 0.4587(3) 0.124(2) Uani 1 1 d . . . . .
H34B H 0.3989 0.1774 0.4256 0.149 Uiso 1 1 calc R U . . .
C35B C 0.4275(2) 0.0979(5) 0.5055(3) 0.1020(19) Uani 1 1 d . . . . .
C36B C 0.4714(3) 0.1020(7) 0.5556(4) 0.134(3) Uani 1 1 d . . . . .
H36B H 0.4710 0.0460 0.5870 0.161 Uiso 1 1 calc R U . . .
C37B C 0.5172(3) 0.1981(8) 0.5559(3) 0.133(2) Uani 1 1 d . . . . .
H37B H 0.5467 0.2068 0.5892 0.159 Uiso 1 1 calc R U . . .
O48B O 0.33210(19) 0.0066(5) 0.4140(2) 0.1421(18) Uani 1 1 d . . . . .
N41B N 0.13033(13) -0.4538(3) 0.49163(14) 0.0649(8) Uani 1 1 d . . . . .
C41B C 0.16426(18) -0.3709(4) 0.53017(19) 0.0771(12) Uani 1 1 d . . . . .
H41B H 0.1613 -0.3757 0.5682 0.093 Uiso 1 1 calc R U . . .
C42B C 0.20318(18) -0.2791(5) 0.5172(2) 0.0838(13) Uani 1 1 d . . . . .
H42B H 0.2256 -0.2239 0.5457 0.101 Uiso 1 1 calc R U . . .
C43B C 0.20850(18) -0.2700(5) 0.4608(2) 0.0792(12) Uani 1 1 d . . . . .
C44B C 0.17272(18) -0.3519(5) 0.4207(2) 0.0817(13) Uani 1 1 d . . . . .
H44B H 0.1740 -0.3471 0.3822 0.098 Uiso 1 1 calc R U . . .
C45B C 0.13454(17) -0.4421(5) 0.43795(18) 0.0740(11) Uani 1 1 d . . . . .
H45B H 0.1108 -0.4969 0.4101 0.089 Uiso 1 1 calc R U . . .
C46B C 0.2506(2) -0.1762(5) 0.4446(2) 0.0906(14) Uani 1 1 d . . . . .
H46B H 0.2433 -0.1470 0.4066 0.109 Uiso 1 1 calc R U . . .
C47B C 0.2974(2) -0.1316(5) 0.4801(3) 0.0937(16) Uani 1 1 d . . . . .
H47B H 0.3056 -0.1612 0.5181 0.112 Uiso 1 1 calc R U . . .
C48B C 0.3387(2) -0.0340(6) 0.4619(3) 0.0979(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O21A 2.006(3) . ?
Co1 O22A 2.027(2) 3_786 ?
Co1 O12A 2.127(3) 2_746 ?
Co1 N11B 2.149(3) . ?
Co1 N41B 2.181(3) 1_675 ?
Co1 O11A 2.352(3) 2_746 ?
O1A C24A 1.391(5) . ?
O1A C14A 1.409(6) . ?
O11A C17A 1.248(5) . ?
O11A Co1 2.352(3) 2_756 ?
O12A C17A 1.253(5) . ?
O12A Co1 2.127(3) 2_756 ?
C11A C12A 1.344(6) . ?
C11A C16A 1.390(6) . ?
C11A C17A 1.494(5) . ?
C12A C13A 1.386(7) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.343(9) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.366(9) . ?
C15A C16A 1.363(7) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
O21A C27A 1.245(4) . ?
O22A C27A 1.260(4) . ?
O22A Co1 2.027(2) 3_786 ?
C21A C26A 1.389(5) . ?
C21A C22A 1.370(6) . ?
C21A C27A 1.503(5) . ?
C22A C23A 1.386(6) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.359(7) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.365(7) . ?
C25A C26A 1.368(6) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
O18B C18B 1.223(5) . ?
N11B C11B 1.328(5) . ?
N11B C15B 1.335(5) . ?
C11B C12B 1.365(5) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.389(6) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.360(5) . ?
C13B C16B 1.468(5) . ?
C14B C15B 1.377(5) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.299(6) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.489(5) . ?
C17B H17B 0.9300 . ?
C18B N21B 1.327(5) . ?
N21B C21B 1.418(4) . ?
N21B H21B 0.8600 . ?
N22B C31B 1.234(11) . ?
N22B C24B 1.451(6) . ?
N22B H22B 0.8600 . ?
C21B C22B 1.343(7) . ?
C21B C26B 1.368(7) . ?
C22B C23B 1.371(6) . ?
C22B H22C 0.9300 . ?
C23B C24B 1.348(8) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.373(9) . ?
C25B C26B 1.390(7) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
O31B C31B 1.537(12) . ?
N31B C48B 1.327(7) . ?
N31B C35B 1.433(5) . ?
N31B H31B 0.8600 . ?
C31B C32B 1.447(7) . ?
C32B C33B 1.334(10) . ?
C32B C37B 1.365(10) . ?
C33B C34B 1.394(7) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.383(9) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.390(10) . ?
C36B C37B 1.435(8) . ?
C36B H36B 0.9300 . ?
C37B H37B 0.9300 . ?
O48B C48B 1.188(7) . ?
N41B C45B 1.317(5) . ?
N41B C41B 1.340(5) . ?
N41B Co1 2.181(3) 1_435 ?
C41B C42B 1.374(5) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.387(6) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.374(6) . ?
C43B C46B 1.474(5) . ?
C44B C45B 1.395(5) . ?
C44B H44B 0.9300 . ?
C45B H45B 0.9300 . ?
C46B C47B 1.302(7) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.503(6) . ?
C47B H47B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21A Co1 O22A 118.49(11) . 3_786 ?
O21A Co1 O12A 92.57(12) . 2_746 ?
O22A Co1 O12A 148.40(13) 3_786 2_746 ?
O21A Co1 N11B 90.51(12) . . ?
O22A Co1 N11B 94.36(11) 3_786 . ?
O12A Co1 N11B 90.76(11) 2_746 . ?
O21A Co1 N41B 86.95(12) . 1_675 ?
O22A Co1 N41B 87.65(11) 3_786 1_675 ?
O12A Co1 N41B 88.46(11) 2_746 1_675 ?
N11B Co1 N41B 177.30(12) . 1_675 ?
O21A Co1 O11A 149.96(10) . 2_746 ?
O22A Co1 O11A 90.57(10) 3_786 2_746 ?
O12A Co1 O11A 57.90(11) 2_746 2_746 ?
N11B Co1 O11A 94.95(11) . 2_746 ?
N41B Co1 O11A 86.82(12) 1_675 2_746 ?
C24A O1A C14A 117.4(3) . . ?
C17A O11A Co1 84.9(3) . 2_756 ?
C17A O12A Co1 95.1(2) . 2_756 ?
C12A C11A C16A 118.4(4) . . ?
C12A C11A C17A 120.5(4) . . ?
C16A C11A C17A 121.1(4) . . ?
C11A C12A C13A 120.9(6) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C14A C13A C12A 119.1(6) . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C13A C14A C15A 122.1(5) . . ?
C13A C14A O1A 119.2(7) . . ?
C15A C14A O1A 118.7(6) . . ?
C16A C15A C14A 117.9(5) . . ?
C16A C15A H15A 121.0 . . ?
C14A C15A H15A 121.0 . . ?
C11A C16A C15A 121.6(5) . . ?
C11A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
O11A C17A O12A 121.1(4) . . ?
O11A C17A C11A 120.2(4) . . ?
O12A C17A C11A 118.5(4) . . ?
C27A O21A Co1 153.7(2) . . ?
C27A O22A Co1 118.9(3) . 3_786 ?
C26A C21A C22A 118.9(3) . . ?
C26A C21A C27A 119.3(4) . . ?
C22A C21A C27A 121.8(3) . . ?
C23A C22A C21A 120.7(4) . . ?
C23A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C24A C23A C22A 118.9(5) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C23A C24A C25A 121.8(4) . . ?
C23A C24A O1A 116.2(5) . . ?
C25A C24A O1A 121.9(5) . . ?
C24A C25A C26A 119.2(4) . . ?
C24A C25A H25A 120.4 . . ?
C26A C25A H25A 120.4 . . ?
C25A C26A C21A 120.5(4) . . ?
C25A C26A H26A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
O21A C27A O22A 124.2(3) . . ?
O21A C27A C21A 118.6(3) . . ?
O22A C27A C21A 117.2(4) . . ?
C11B N11B C15B 115.8(3) . . ?
C11B N11B Co1 122.7(3) . . ?
C15B N11B Co1 121.1(2) . . ?
N11B C11B C12B 123.7(4) . . ?
N11B C11B H11B 118.2 . . ?
C12B C11B H11B 118.2 . . ?
C11B C12B C13B 120.5(4) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C14B C13B C12B 115.9(3) . . ?
C14B C13B C16B 121.9(4) . . ?
C12B C13B C16B 122.2(4) . . ?
C15B C14B C13B 120.5(4) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
N11B C15B C14B 123.6(3) . . ?
N11B C15B H15B 118.2 . . ?
C14B C15B H15B 118.2 . . ?
C17B C16B C13B 124.2(4) . . ?
C17B C16B H16B 117.9 . . ?
C13B C16B H16B 117.9 . . ?
C16B C17B C18B 126.1(4) . . ?
C16B C17B H17B 116.9 . . ?
C18B C17B H17B 116.9 . . ?
O18B C18B N21B 123.9(4) . . ?
O18B C18B C17B 123.4(4) . . ?
N21B C18B C17B 112.6(4) . . ?
C18B N21B C21B 131.1(4) . . ?
C18B N21B H21B 114.5 . . ?
C21B N21B H21B 114.5 . . ?
C31B N22B C24B 129.9(7) . . ?
C31B N22B H22B 115.1 . . ?
C24B N22B H22B 115.1 . . ?
C22B C21B C26B 118.3(4) . . ?
C22B C21B N21B 117.2(4) . . ?
C26B C21B N21B 124.5(4) . . ?
C21B C22B C23B 123.7(5) . . ?
C21B C22B H22C 118.2 . . ?
C23B C22B H22C 118.2 . . ?
C24B C23B C22B 118.7(5) . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B H23B 120.6 . . ?
C23B C24B C25B 119.0(4) . . ?
C23B C24B N22B 121.4(6) . . ?
C25B C24B N22B 119.6(6) . . ?
C26B C25B C24B 121.5(5) . . ?
C26B C25B H25B 119.2 . . ?
C24B C25B H25B 119.2 . . ?
C25B C26B C21B 118.7(5) . . ?
C25B C26B H26B 120.7 . . ?
C21B C26B H26B 120.7 . . ?
C48B N31B C35B 127.8(5) . . ?
C48B N31B H31B 116.1 . . ?
C35B N31B H31B 116.1 . . ?
N22B C31B C32B 127.0(10) . . ?
N22B C31B O31B 121.9(5) . . ?
C32B C31B O31B 111.1(8) . . ?
C33B C32B C37B 118.8(5) . . ?
C33B C32B C31B 121.4(8) . . ?
C37B C32B C31B 119.8(8) . . ?
C32B C33B C34B 122.7(7) . . ?
C32B C33B H33B 118.7 . . ?
C34B C33B H33B 118.7 . . ?
C35B C34B C33B 118.5(7) . . ?
C35B C34B H34B 120.7 . . ?
C33B C34B H34B 120.7 . . ?
C34B C35B C36B 121.7(5) . . ?
C34B C35B N31B 123.1(6) . . ?
C36B C35B N31B 115.3(6) . . ?
C35B C36B C37B 115.8(7) . . ?
C35B C36B H36B 122.1 . . ?
C37B C36B H36B 122.1 . . ?
C32B C37B C36B 122.5(7) . . ?
C32B C37B H37B 118.8 . . ?
C36B C37B H37B 118.8 . . ?
C45B N41B C41B 116.4(3) . . ?
C45B N41B Co1 125.5(3) . 1_435 ?
C41B N41B Co1 118.0(3) . 1_435 ?
N41B C41B C42B 124.2(4) . . ?
N41B C41B H41B 117.9 . . ?
C42B C41B H41B 117.9 . . ?
C43B C42B C41B 119.0(4) . . ?
C43B C42B H42B 120.5 . . ?
C41B C42B H42B 120.5 . . ?
C44B C43B C42B 117.2(4) . . ?
C44B C43B C46B 121.4(4) . . ?
C42B C43B C46B 121.4(4) . . ?
C43B C44B C45B 119.7(4) . . ?
C43B C44B H44B 120.1 . . ?
C45B C44B H44B 120.1 . . ?
N41B C45B C44B 123.4(4) . . ?
N41B C45B H45B 118.3 . . ?
C44B C45B H45B 118.3 . . ?
C47B C46B C43B 124.4(5) . . ?
C47B C46B H46B 117.8 . . ?
C43B C46B H46B 117.8 . . ?
C46B C47B C48B 122.6(6) . . ?
C46B C47B H47B 118.7 . . ?
C48B C47B H47B 118.7 . . ?
O48B C48B N31B 124.9(5) . . ?
O48B C48B C47B 123.0(5) . . ?
N31B C48B C47B 112.1(6) . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.070


