# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_p
_audit_block_doi                 10.5517/ccdc.csd.cc200hh1
_database_code_depnum_ccdc_archive 'CCDC 1847522'
loop_
_audit_author_name
_audit_author_address
'ya-ru Huang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-06-06 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C84 H80 Cd4 N16 O20), H2 O'
_chemical_formula_sum            'C42 H42 Cd2 N8 O11'
_chemical_formula_weight         1059.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.5069(7)
_cell_length_b                   17.4747(6)
_cell_length_c                   14.4628(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.0160(10)
_cell_angle_gamma                90
_cell_volume                     4183.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.096
_cell_measurement_theta_min      3.060
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0838 before and 0.0705 after correction. The Ratio of minimum to maximum transmission is 0.7736. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.060
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3473
_reflns_number_total             4820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+9.4535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C19A-N4 = N4-C19
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O5, N4, C18, C19, C19A, C20, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C19A(0.5) H19D(0.5)
 H19E(0.5) H19F(0.5)
6.a Riding coordinates:
 C21(H21A,H21B,H21C), O6(H6A)
6.b Ternary CH refined with riding coordinates:
 C6(H6)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.62480(2) 0.28912(2) 0.49148(2) 0.04797(13) Uani 1 1 d . . . . .
O1 O 0.5973(3) 0.2249(2) 0.3528(3) 0.0908(13) Uani 1 1 d . . . . .
O2 O 0.7289(3) 0.2403(2) 0.3922(2) 0.0823(11) Uani 1 1 d . . . . .
O3 O 0.5945(2) 0.2781(2) -0.3629(2) 0.0631(9) Uani 1 1 d . . . . .
O4 O 0.59911(18) 0.1691(2) -0.4372(2) 0.0651(9) Uani 1 1 d . . . . .
O5 O 0.51137(19) 0.3704(2) 0.4312(3) 0.0792(11) Uani 1 1 d . U . . .
N1 N 0.72774(18) -0.00774(17) 0.0049(2) 0.0403(7) Uani 1 1 d . . . . .
N2 N 0.7940(2) 0.0295(2) -0.0022(3) 0.0615(10) Uani 1 1 d . . . . .
N3 N 0.8143(2) -0.09713(19) 0.0107(2) 0.0459(8) Uani 1 1 d . . . . .
N4 N 0.3887(2) 0.4035(3) 0.3333(3) 0.0895(15) Uani 1 1 d D U . . .
C1 C 0.6633(4) 0.2137(2) 0.3386(3) 0.0624(13) Uani 1 1 d . . . . .
C2 C 0.6605(3) 0.1658(2) 0.2513(3) 0.0512(11) Uani 1 1 d . . . . .
C3 C 0.5876(3) 0.1444(2) 0.1820(3) 0.0520(10) Uani 1 1 d . . . . .
H3 H 0.539093 0.158975 0.190234 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5865(2) 0.1020(2) 0.1016(3) 0.0462(9) Uani 1 1 d . . . . .
H4 H 0.537229 0.088222 0.056122 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6574(2) 0.0794(2) 0.0870(2) 0.0406(8) Uani 1 1 d . . . . .
C6 C 0.6524(2) 0.0339(2) -0.0040(3) 0.0400(8) Uani 1 1 d . . . . .
H6 H 0.609825 -0.004484 -0.012614 0.048 Uiso 1 1 calc R . . . .
C7 C 0.8437(3) -0.0271(3) 0.0027(3) 0.0565(11) Uani 1 1 d . . . . .
H7 H 0.895797 -0.019664 0.000801 0.068 Uiso 1 1 calc R . . . .
C8 C 0.7408(2) -0.0831(2) 0.0126(3) 0.0420(9) Uani 1 1 d . . . . .
H8 H 0.704096 -0.119759 0.018361 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6306(2) 0.0811(2) -0.0981(3) 0.0389(8) Uani 1 1 d . . . . .
C10 C 0.6063(2) 0.0440(2) -0.1876(3) 0.0488(10) Uani 1 1 d . . . . .
H10 H 0.598314 -0.008670 -0.190067 0.059 Uiso 1 1 calc R . . . .
C11 C 0.5938(2) 0.0846(3) -0.2729(3) 0.0501(10) Uani 1 1 d . . . . .
H11 H 0.578759 0.058680 -0.332295 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6034(2) 0.1632(2) -0.2716(3) 0.0448(9) Uani 1 1 d . . . . .
C13 C 0.5977(2) 0.2061(3) -0.3636(3) 0.0529(11) Uani 1 1 d . . . . .
C14 C 0.6249(3) 0.2005(2) -0.1826(3) 0.0545(11) Uani 1 1 d . . . . .
H14 H 0.629765 0.253515 -0.180454 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6394(3) 0.1596(2) -0.0968(3) 0.0520(10) Uani 1 1 d . . . . .
H15 H 0.655329 0.185408 -0.037266 0.062 Uiso 1 1 calc R . . . .
C16 C 0.7299(3) 0.1005(3) 0.1555(3) 0.0571(11) Uani 1 1 d . . . . .
H16 H 0.778263 0.085715 0.147177 0.069 Uiso 1 1 calc R . . . .
C17 C 0.7314(3) 0.1436(3) 0.2366(3) 0.0614(12) Uani 1 1 d . . . . .
H17 H 0.780793 0.157650 0.281683 0.074 Uiso 1 1 calc R . . . .
C18 C 0.4369(3) 0.3622(3) 0.4040(3) 0.0568(10) Uani 1 1 d . U . . .
C19 C 0.4181(9) 0.4826(8) 0.3082(12) 0.110(5) Uani 0.5 1 d D U . A 1
H19A H 0.473768 0.489909 0.346475 0.166 Uiso 0.5 1 calc GR . . A 1
H19B H 0.386044 0.522529 0.322698 0.166 Uiso 0.5 1 calc GR . . A 1
H19C H 0.412488 0.484142 0.239950 0.166 Uiso 0.5 1 calc GR . . A 1
C20 C 0.3020(3) 0.3929(4) 0.2918(4) 0.097(2) Uani 1 1 d . U . . .
H20A H 0.289983 0.363578 0.232598 0.145 Uiso 1 1 calc GR . . . .
H20B H 0.276071 0.441900 0.277513 0.145 Uiso 1 1 calc GR . . . .
H20C H 0.282642 0.366170 0.337725 0.145 Uiso 1 1 calc GR . . . .
C21 C 0.3995(4) 0.3078(3) 0.4556(5) 0.0854(18) Uani 1 1 d . U . . .
H21A H 0.388502 0.260394 0.420244 0.128 Uiso 1 1 d R . . . .
H21B H 0.349952 0.328954 0.459254 0.128 Uiso 1 1 d R . . . .
H21C H 0.435902 0.298814 0.520494 0.128 Uiso 1 1 d R . . . .
O1W O 0.000000 0.1287(5) 0.250000 0.204(5) Uani 1 2 d S T P . .
H6A H -0.023780 0.157306 0.280670 0.306 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.210(3) . ?
Cd1 O2 2.617(4) 7_656 ?
Cd1 O3 2.341(3) 1_556 ?
Cd1 O4 2.442(4) 1_556 ?
Cd1 O5 2.365(4) . ?
Cd1 N3 2.261(3) 4_655 ?
Cd1 C13 2.715(4) 1_556 ?
O1 C1 1.252(7) . ?
O2 C1 1.248(6) . ?
O3 C13 1.260(5) . ?
O4 C13 1.252(5) . ?
O5 C18 1.242(5) . ?
N1 N2 1.362(4) . ?
N1 C6 1.474(5) . ?
N1 C8 1.336(5) . ?
N2 C7 1.305(5) . ?
N3 C7 1.347(5) . ?
N3 C8 1.319(5) . ?
N4 C18 1.309(6) . ?
N4 C19 1.559(12) . ?
N4 C20 1.451(7) . ?
C1 C2 1.502(6) . ?
C2 C3 1.394(6) . ?
C2 C17 1.382(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 C6 1.515(5) . ?
C5 C16 1.382(6) . ?
C6 H6 0.9800 . ?
C6 C9 1.531(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.384(5) . ?
C9 C15 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C12 C13 1.502(6) . ?
C12 C14 1.380(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9300 . ?
C18 C21 1.485(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9599 . ?
O1W H6A 0.8600 2 ?
O1W H6A 0.8599 . ?

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
O1 Cd1 O2 111.20(16) . 7_656 ?
O1 Cd1 O3 136.76(13) . 1_556 ?
O1 Cd1 O4 86.08(12) . 1_556 ?
O1 Cd1 O5 93.57(17) . . ?
O1 Cd1 N3 113.46(13) . 4_655 ?
O1 Cd1 C13 112.84(14) . 1_556 ?
O2 Cd1 C13 77.23(13) 7_656 1_556 ?
O3 Cd1 O2 82.33(12) 1_556 7_656 ?
O3 Cd1 O4 54.74(12) 1_556 1_556 ?
O3 Cd1 O5 88.38(12) 1_556 . ?
O3 Cd1 C13 27.61(12) 1_556 1_556 ?
O4 Cd1 O2 80.55(12) 1_556 7_656 ?
O4 Cd1 C13 27.46(12) 1_556 1_556 ?
O5 Cd1 O2 152.08(13) . 7_656 ?
O5 Cd1 O4 115.03(11) . 1_556 ?
O5 Cd1 C13 105.57(12) . 1_556 ?
N3 Cd1 O2 79.32(12) 4_655 7_656 ?
N3 Cd1 O3 109.31(12) 4_655 1_556 ?
N3 Cd1 O4 155.96(11) 4_655 1_556 ?
N3 Cd1 O5 79.06(12) 4_655 . ?
N3 Cd1 C13 133.03(13) 4_655 1_556 ?
C1 O1 Cd1 106.8(3) . . ?
C1 O2 Cd1 146.7(3) . 7_656 ?
C13 O3 Cd1 92.9(3) . 1_554 ?
C13 O4 Cd1 88.5(3) . 1_554 ?
C18 O5 Cd1 135.8(3) . . ?
N2 N1 C6 121.1(3) . . ?
C8 N1 N2 110.5(3) . . ?
C8 N1 C6 128.2(3) . . ?
C7 N2 N1 101.7(3) . . ?
C7 N3 Cd1 127.0(3) . 4_645 ?
C8 N3 Cd1 129.1(3) . 4_645 ?
C8 N3 C7 103.7(3) . . ?
C18 N4 C19 119.6(7) . . ?
C18 N4 C20 125.0(5) . . ?
C20 N4 C19 113.3(7) . . ?
O1 C1 C2 116.6(5) . . ?
O2 C1 O1 123.4(5) . . ?
O2 C1 C2 120.0(5) . . ?
C3 C2 C1 121.6(4) . . ?
C17 C2 C1 120.1(4) . . ?
C17 C2 C3 118.2(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.8(3) . . ?
C16 C5 C4 118.3(4) . . ?
C16 C5 C6 122.9(4) . . ?
N1 C6 C5 112.7(3) . . ?
N1 C6 H6 107.2 . . ?
N1 C6 C9 107.5(3) . . ?
C5 C6 H6 107.2 . . ?
C5 C6 C9 114.6(3) . . ?
C9 C6 H6 107.2 . . ?
N2 C7 N3 115.2(4) . . ?
N2 C7 H7 122.4 . . ?
N3 C7 H7 122.4 . . ?
N1 C8 H8 125.6 . . ?
N3 C8 N1 108.9(3) . . ?
N3 C8 H8 125.6 . . ?
C10 C9 C6 119.4(3) . . ?
C15 C9 C6 121.9(3) . . ?
C15 C9 C10 118.5(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.7(4) . . ?
C14 C12 C11 118.5(4) . . ?
C14 C12 C13 120.6(4) . . ?
O3 C13 Cd1 59.4(2) . 1_554 ?
O3 C13 C12 118.8(4) . . ?
O4 C13 Cd1 64.1(2) . 1_554 ?
O4 C13 O3 122.3(4) . . ?
O4 C13 C12 118.8(4) . . ?
C12 C13 Cd1 166.6(3) . 1_554 ?
C12 C14 H14 119.7 . . ?
C12 C14 C15 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C9 C15 C14 120.9(4) . . ?
C9 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C5 C16 H16 119.6 . . ?
C5 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C2 C17 C16 120.8(4) . . ?
C2 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O5 C18 N4 121.8(4) . . ?
O5 C18 C21 120.2(5) . . ?
N4 C18 C21 117.9(4) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.2 . . ?
C18 C21 H21B 109.6 . . ?
C18 C21 H21C 109.6 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H6A O1W H6A 109.0 . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -4.6(6) . . . . ?
Cd1 O1 C1 C2 175.8(3) . . . . ?
Cd1 O2 C1 O1 119.6(6) 7_656 . . . ?
Cd1 O2 C1 C2 -60.9(7) 7_656 . . . ?
Cd1 O3 C13 O4 -12.8(4) 1_554 . . . ?
Cd1 O3 C13 C12 164.7(3) 1_554 . . . ?
Cd1 O4 C13 O3 12.2(4) 1_554 . . . ?
Cd1 O4 C13 C12 -165.3(3) 1_554 . . . ?
Cd1 O5 C18 N4 -145.9(4) . . . . ?
Cd1 O5 C18 C21 37.9(7) . . . . ?
Cd1 N3 C7 N2 174.5(3) 4_645 . . . ?
Cd1 N3 C8 N1 -174.8(3) 4_645 . . . ?
O1 C1 C2 C3 9.0(6) . . . . ?
O1 C1 C2 C17 -172.7(4) . . . . ?
O2 C1 C2 C3 -170.5(4) . . . . ?
O2 C1 C2 C17 7.7(6) . . . . ?
N1 N2 C7 N3 1.0(5) . . . . ?
N1 C6 C9 C10 68.6(4) . . . . ?
N1 C6 C9 C15 -107.0(4) . . . . ?
N2 N1 C6 C5 -75.7(4) . . . . ?
N2 N1 C6 C9 51.5(4) . . . . ?
N2 N1 C8 N3 -0.1(4) . . . . ?
C1 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C17 C16 -178.9(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C2 C17 C16 -0.6(7) . . . . ?
C3 C4 C5 C6 -178.9(4) . . . . ?
C3 C4 C5 C16 0.0(6) . . . . ?
C4 C5 C6 N1 -160.8(3) . . . . ?
C4 C5 C6 C9 75.8(4) . . . . ?
C4 C5 C16 C17 -0.3(6) . . . . ?
C5 C6 C9 C10 -165.3(3) . . . . ?
C5 C6 C9 C15 19.1(5) . . . . ?
C5 C16 C17 C2 0.6(7) . . . . ?
C6 N1 N2 C7 -175.8(3) . . . . ?
C6 N1 C8 N3 174.8(3) . . . . ?
C6 C5 C16 C17 178.6(4) . . . . ?
C6 C9 C10 C11 -173.7(3) . . . . ?
C6 C9 C15 C14 175.2(4) . . . . ?
C7 N3 C8 N1 0.7(4) . . . . ?
C8 N1 N2 C7 -0.5(5) . . . . ?
C8 N1 C6 C5 109.9(4) . . . . ?
C8 N1 C6 C9 -122.8(4) . . . . ?
C8 N3 C7 N2 -1.1(5) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C9 C15 C14 -0.4(6) . . . . ?
C10 C11 C12 C13 173.9(4) . . . . ?
C10 C11 C12 C14 -0.6(6) . . . . ?
C11 C12 C13 Cd1 -112.0(14) . . . 1_554 ?
C11 C12 C13 O3 169.4(4) . . . . ?
C11 C12 C13 O4 -13.0(6) . . . . ?
C11 C12 C14 C15 2.3(7) . . . . ?
C12 C14 C15 C9 -1.7(7) . . . . ?
C13 C12 C14 C15 -172.3(4) . . . . ?
C14 C12 C13 Cd1 62.4(16) . . . 1_554 ?
C14 C12 C13 O3 -16.1(6) . . . . ?
C14 C12 C13 O4 161.5(4) . . . . ?
C15 C9 C10 C11 2.1(6) . . . . ?
C16 C5 C6 N1 20.3(5) . . . . ?
C16 C5 C6 C9 -103.1(4) . . . . ?
C17 C2 C3 C4 0.3(6) . . . . ?
C19 N4 C18 O5 -23.1(10) . . . . ?
C19 N4 C18 C21 153.2(8) . . . . ?
C20 N4 C18 O5 174.4(5) . . . . ?
C20 N4 C18 C21 -9.3(9) . . . . ?

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

data_z
_audit_block_doi                 10.5517/ccdc.csd.cc200hj2
_database_code_depnum_ccdc_archive 'CCDC 1847523'
loop_
_audit_author_name
_audit_author_address
'ya-ru Huang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-06-06 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H40 Cd N8 O8), 2(C22 H16 N2), H2 O'
_chemical_formula_sum            'C156 H114 Cd2 N20 O17'
_chemical_formula_weight         2765.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.280(3)
_cell_length_b                   12.210(3)
_cell_length_c                   25.674(6)
_cell_angle_alpha                88.707(3)
_cell_angle_beta                 80.776(2)
_cell_angle_gamma                71.884(3)
_cell_volume                     3315.9(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0700 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.8785. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47383
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9484
_reflns_number_total             15162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15162
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C78A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(N10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C68, C69, C70, C71, C77, C78, C77A, C78A, C69A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73, C74, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=
 Sof(H70A)=1-FVAR(1)
 Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=FVAR(1)
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
5.a Riding coordinates:
 O9(H9A,H9B)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C23(H23)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C8(H8A), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C67(H67), C69(H69), C70(H70),
  C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C77A(H77A),
 C78A(H78A), C69A(H69A), C70A(H70A)
5.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.03675(2) 0.69047(2) 0.41744(2) 0.03150(10) Uani 1 1 d . . . . .
O1 O 0.1503(2) 0.7903(3) 0.46103(11) 0.0546(7) Uani 1 1 d . . . . .
O2 O 0.1890(2) 0.6052(3) 0.47213(10) 0.0502(7) Uani 1 1 d . . . . .
O3 O 0.6300(3) 0.7961(3) 0.82893(11) 0.0689(9) Uani 1 1 d . . . . .
O4 O 0.4491(4) 0.9183(4) 0.81137(12) 0.0909(12) Uani 1 1 d . . . . .
H4 H 0.427006 0.919870 0.843433 0.136 Uiso 1 1 calc GR . . . .
O5 O 0.0246(2) 0.5118(2) 0.40654(11) 0.0520(7) Uani 1 1 d . . . . .
O6 O -0.1170(3) 0.6175(3) 0.36296(15) 0.0818(11) Uani 1 1 d . . . . .
O7 O 0.3296(4) -0.0346(5) 0.09886(19) 0.1364(19) Uani 1 1 d . . . . .
O8 O 0.2525(5) -0.1784(5) 0.10056(19) 0.1244(17) Uani 1 1 d . . . . .
H8 H 0.309078 -0.201735 0.075266 0.187 Uiso 1 1 calc GR . . . .
N1 N 0.7278(2) 0.7116(3) 0.55021(11) 0.0333(7) Uani 1 1 d . . . . .
N2 N 0.7190(3) 0.8238(3) 0.55320(13) 0.0467(8) Uani 1 1 d . . . . .
N3 N 0.8739(3) 0.7303(3) 0.48872(11) 0.0389(8) Uani 1 1 d . . . . .
N4 N -0.1277(2) 0.0143(2) 0.33651(11) 0.0329(7) Uani 1 1 d . . . . .
N5 N -0.2341(3) -0.0165(3) 0.34922(13) 0.0487(9) Uani 1 1 d . . . . .
N6 N -0.0723(2) -0.1411(3) 0.38132(11) 0.0365(7) Uani 1 1 d . . . . .
N7 N 0.2015(3) 0.6533(3) 0.34158(12) 0.0439(8) Uani 1 1 d . . . . .
N8 N 1.3338(4) -0.0039(4) -0.09341(16) 0.0774(13) Uani 1 1 d . . . . .
C1 C 0.2091(3) 0.6978(4) 0.47972(14) 0.0389(9) Uani 1 1 d . . . . .
C2 C 0.3128(3) 0.6952(4) 0.51045(14) 0.0389(9) Uani 1 1 d . . . . .
C3 C 0.3618(3) 0.6018(4) 0.53957(15) 0.0492(11) Uani 1 1 d . . . . .
H3 H 0.325089 0.543008 0.543177 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4650(4) 0.5936(4) 0.56369(15) 0.0477(10) Uani 1 1 d . . . . .
H4A H 0.496334 0.529695 0.583644 0.057 Uiso 1 1 calc R . . . .
C5 C 0.5220(3) 0.6785(3) 0.55862(13) 0.0360(9) Uani 1 1 d . . . . .
C6 C 0.6394(3) 0.6625(3) 0.58364(13) 0.0355(9) Uani 1 1 d . . . . .
H6 H 0.681575 0.579340 0.584653 0.043 Uiso 1 1 calc R . . . .
C7 C 0.8093(3) 0.8309(4) 0.51520(15) 0.0463(10) Uani 1 1 d . . . . .
H7 H 0.827120 0.899381 0.507236 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8198(3) 0.6564(3) 0.51202(13) 0.0352(9) Uani 1 1 d . . . . .
H8A H 0.842565 0.578398 0.503123 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6150(3) 0.7106(3) 0.64001(13) 0.0354(9) Uani 1 1 d . . . . .
C10 C 0.7092(3) 0.6761(4) 0.66967(15) 0.0471(10) Uani 1 1 d . . . . .
H10 H 0.786181 0.623468 0.655264 0.057 Uiso 1 1 calc R . . . .
C11 C 0.6923(3) 0.7178(4) 0.72091(15) 0.0504(11) Uani 1 1 d . . . . .
H11 H 0.757854 0.693775 0.740565 0.060 Uiso 1 1 calc R . . . .
C12 C 0.5782(3) 0.7950(4) 0.74267(14) 0.0452(10) Uani 1 1 d . . . . .
C13 C 0.5571(4) 0.8358(4) 0.79825(17) 0.0554(12) Uani 1 1 d . . . . .
C14 C 0.4840(4) 0.8315(4) 0.71242(16) 0.0574(12) Uani 1 1 d . . . . .
H14 H 0.407337 0.885156 0.726404 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5025(3) 0.7890(4) 0.66127(16) 0.0562(12) Uani 1 1 d . . . . .
H15 H 0.437887 0.813793 0.641183 0.067 Uiso 1 1 calc R . . . .
C16 C 0.4704(4) 0.7736(4) 0.53097(19) 0.0637(13) Uani 1 1 d . . . . .
H16 H 0.505908 0.833222 0.528151 0.076 Uiso 1 1 calc R . . . .
C17 C 0.3652(4) 0.7830(4) 0.50685(18) 0.0608(13) Uani 1 1 d . . . . .
H17 H 0.330783 0.848573 0.488398 0.073 Uiso 1 1 calc R . . . .
C18 C -0.0589(4) 0.5230(4) 0.37855(15) 0.0427(10) Uani 1 1 d . . . . .
C19 C -0.0834(3) 0.4164(3) 0.36177(14) 0.0367(9) Uani 1 1 d . . . . .
C20 C -0.0255(4) 0.3110(4) 0.38127(16) 0.0494(11) Uani 1 1 d . . . . .
H20 H 0.026396 0.306714 0.406461 0.059 Uiso 1 1 calc R . . . .
C21 C -0.0425(4) 0.2114(4) 0.36442(17) 0.0530(11) Uani 1 1 d . . . . .
H21 H -0.003906 0.141383 0.378930 0.064 Uiso 1 1 calc R . . . .
C22 C -0.1168(3) 0.2151(3) 0.32587(14) 0.0354(9) Uani 1 1 d . . . . .
C23 C -0.1282(3) 0.1095(3) 0.30036(14) 0.0362(9) Uani 1 1 d . . . . .
H23 H -0.210961 0.133134 0.288799 0.043 Uiso 1 1 calc R . . . .
C24 C -0.1941(3) -0.1101(4) 0.37629(16) 0.0488(11) Uani 1 1 d . . . . .
H24 H -0.247206 -0.151694 0.390890 0.059 Uiso 1 1 calc R . . . .
C25 C -0.0332(3) -0.0599(3) 0.35590(14) 0.0362(9) Uani 1 1 d . . . . .
H25 H 0.048572 -0.055658 0.352202 0.043 Uiso 1 1 calc R . . . .
C26 C -0.0311(3) 0.0631(3) 0.25130(14) 0.0413(9) Uani 1 1 d . . . . .
C27 C -0.0340(4) -0.0322(4) 0.22398(17) 0.0562(12) Uani 1 1 d . . . . .
H27 H -0.097524 -0.065142 0.234999 0.067 Uiso 1 1 calc R . . . .
C28 C 0.0561(5) -0.0789(5) 0.18058(18) 0.0683(13) Uani 1 1 d . . . . .
H28 H 0.053891 -0.144238 0.163312 0.082 Uiso 1 1 calc R . . . .
C29 C 0.1493(4) -0.0300(5) 0.16255(17) 0.0598(12) Uani 1 1 d . . . . .
C30 C 0.2546(6) -0.0815(6) 0.1174(2) 0.0815(16) Uani 1 1 d . . . . .
C31 C 0.1513(4) 0.0655(5) 0.18821(18) 0.0635(13) Uani 1 1 d . . . . .
H31 H 0.213055 0.099928 0.176082 0.076 Uiso 1 1 calc R . . . .
C32 C 0.0627(4) 0.1117(4) 0.23201(16) 0.0525(11) Uani 1 1 d . . . . .
H32 H 0.065854 0.176992 0.249030 0.063 Uiso 1 1 calc R . . . .
C33 C -0.1787(4) 0.3219(4) 0.30780(17) 0.0529(11) Uani 1 1 d . . . . .
H33 H -0.232192 0.326861 0.283200 0.063 Uiso 1 1 calc R . . . .
C34 C -0.1625(4) 0.4203(4) 0.32542(17) 0.0549(11) Uani 1 1 d . . . . .
H34 H -0.205481 0.491098 0.312733 0.066 Uiso 1 1 calc R . . . .
C35 C 0.3225(3) 0.6295(4) 0.34689(15) 0.0490(11) Uani 1 1 d . . . . .
H35 H 0.340904 0.647734 0.379005 0.059 Uiso 1 1 calc R . . . .
C36 C 0.4218(3) 0.5791(4) 0.30729(15) 0.0478(10) Uani 1 1 d . . . . .
H36 H 0.504321 0.562958 0.313623 0.057 Uiso 1 1 calc R . . . .
C37 C 0.4006(3) 0.5526(4) 0.25862(15) 0.0432(10) Uani 1 1 d . . . . .
C38 C 0.2747(4) 0.5821(4) 0.25229(16) 0.0565(12) Uani 1 1 d . . . . .
H38 H 0.254255 0.569474 0.219739 0.068 Uiso 1 1 calc R . . . .
C39 C 0.1805(4) 0.6295(4) 0.29346(16) 0.0552(12) Uani 1 1 d . . . . .
H39 H 0.097218 0.646269 0.288006 0.066 Uiso 1 1 calc R . . . .
C40 C 0.5054(4) 0.4930(4) 0.21701(15) 0.0476(10) Uani 1 1 d . . . . .
C41 C 0.4894(4) 0.4225(5) 0.17896(18) 0.0672(14) Uani 1 1 d . . . . .
H41 H 0.409347 0.416581 0.178592 0.081 Uiso 1 1 calc R . . . .
C42 C 0.5895(4) 0.3603(5) 0.14123(18) 0.0720(15) Uani 1 1 d . . . . .
H42 H 0.575336 0.312769 0.116717 0.086 Uiso 1 1 calc R . . . .
C43 C 0.7095(4) 0.3683(4) 0.13973(16) 0.0547(11) Uani 1 1 d . . . . .
C44 C 0.7260(4) 0.4412(4) 0.17726(17) 0.0573(12) Uani 1 1 d . . . . .
H44 H 0.805541 0.448868 0.177141 0.069 Uiso 1 1 calc R . . . .
C45 C 0.6256(4) 0.5022(4) 0.21453(16) 0.0525(11) Uani 1 1 d . . . . .
H45 H 0.639215 0.550901 0.238685 0.063 Uiso 1 1 calc R . . . .
C46 C 0.8168(4) 0.3016(4) 0.10033(17) 0.0604(13) Uani 1 1 d . . . . .
C47 C 0.9399(5) 0.2657(5) 0.11083(18) 0.0736(15) Uani 1 1 d . . . . .
H47 H 0.955453 0.282593 0.143747 0.088 Uiso 1 1 calc R . . . .
C48 C 1.0402(5) 0.2052(5) 0.07305(18) 0.0721(15) Uani 1 1 d . . . . .
H48 H 1.121620 0.182517 0.081203 0.087 Uiso 1 1 calc R . . . .
C49 C 1.0223(4) 0.1780(4) 0.02417(17) 0.0623(13) Uani 1 1 d . . . . .
C50 C 1.1307(5) 0.1129(4) -0.01630(17) 0.0639(13) Uani 1 1 d . . . . .
C51 C 1.1132(6) 0.0571(5) -0.0583(2) 0.0865(17) Uani 1 1 d . . . . .
H51 H 1.032296 0.058252 -0.062306 0.104 Uiso 1 1 calc R . . . .
C52 C 1.2170(6) -0.0018(5) -0.0954(2) 0.0895(18) Uani 1 1 d . . . . .
H52 H 1.203147 -0.041776 -0.123011 0.107 Uiso 1 1 calc R . . . .
C53 C 1.3494(5) 0.0506(5) -0.0528(2) 0.0796(16) Uani 1 1 d . . . . .
H53 H 1.430755 0.050610 -0.050354 0.095 Uiso 1 1 calc R . . . .
C54 C 1.2531(5) 0.1075(5) -0.01397(19) 0.0753(15) Uani 1 1 d . . . . .
H54 H 1.270773 0.142896 0.014257 0.090 Uiso 1 1 calc R . . . .
C55 C 0.9000(5) 0.2135(5) 0.0134(2) 0.0893(19) Uani 1 1 d . . . . .
H55 H 0.885371 0.197128 -0.019798 0.107 Uiso 1 1 calc R . . . .
C56 C 0.7990(5) 0.2728(5) 0.0507(2) 0.0827(17) Uani 1 1 d . . . . .
H56 H 0.717650 0.293851 0.042491 0.099 Uiso 1 1 calc R . . . .
N9 N 0.2620(3) 0.9425(4) 0.32801(17) 0.0690(11) Uani 1 1 d . . . . .
N10 N 1.5293(5) 0.2788(5) -0.0342(2) 0.1061(17) Uani 1 1 d . U . . .
C57 C 0.2788(4) 0.8882(4) 0.2819(2) 0.0632(13) Uani 1 1 d . . . . .
H57 H 0.207612 0.880478 0.270464 0.076 Uiso 1 1 calc R . . . .
C58 C 0.3925(4) 0.8428(4) 0.25007(18) 0.0619(13) Uani 1 1 d . . . . .
H58 H 0.396740 0.808246 0.217609 0.074 Uiso 1 1 calc R . . . .
C59 C 0.5020(4) 0.8486(4) 0.2667(2) 0.0592(12) Uani 1 1 d . . . . .
C60 C 0.4868(4) 0.9017(5) 0.3145(2) 0.0764(15) Uani 1 1 d . . . . .
H60 H 0.556778 0.906222 0.328140 0.092 Uiso 1 1 calc R . . . .
C61 C 0.3667(5) 0.9487(5) 0.3427(2) 0.0767(15) Uani 1 1 d . . . . .
H61 H 0.359056 0.987580 0.374435 0.092 Uiso 1 1 calc R . . . .
C62 C 0.6273(4) 0.7932(4) 0.2344(2) 0.0629(13) Uani 1 1 d . . . . .
C63 C 0.7347(4) 0.7382(5) 0.2559(2) 0.0720(14) Uani 1 1 d . . . . .
H63 H 0.731666 0.741479 0.292289 0.086 Uiso 1 1 calc R . . . .
C64 C 0.8453(4) 0.6791(5) 0.2244(2) 0.0763(15) Uani 1 1 d . . . . .
H64 H 0.915317 0.642062 0.240227 0.092 Uiso 1 1 calc R . . . .
C65 C 0.8567(5) 0.6725(5) 0.1709(3) 0.0794(16) Uani 1 1 d . . . . .
C66 C 0.7533(6) 0.7302(5) 0.1492(2) 0.101(2) Uani 1 1 d . . . . .
H66 H 0.759590 0.730212 0.112630 0.121 Uiso 1 1 calc R . . . .
C67 C 0.6393(5) 0.7887(5) 0.1796(2) 0.0890(19) Uani 1 1 d . . . . .
H67 H 0.569904 0.825390 0.163336 0.107 Uiso 1 1 calc R . . . .
C68 C 0.9738(5) 0.5995(5) 0.1364(2) 0.0857(17) Uani 1 1 d . U . . .
C69 C 1.0045(10) 0.6231(10) 0.0895(4) 0.131(4) Uani 0.720(8) 1 d . U P A 1
H69 H 0.950883 0.687589 0.076054 0.158 Uiso 0.720(8) 1 calc R . P A 1
C70 C 1.1152(10) 0.5585(11) 0.0553(4) 0.132(4) Uani 0.720(8) 1 d . U P A 1
H70 H 1.132281 0.585453 0.021680 0.158 Uiso 0.720(8) 1 calc R . P A 1
C71 C 1.1933(5) 0.4642(6) 0.0687(3) 0.0912(18) Uani 1 1 d . U . . .
C72 C 1.3083(5) 0.3990(5) 0.0329(2) 0.0880(17) Uani 1 1 d . U . . .
C73 C 1.3349(7) 0.4299(7) -0.0180(3) 0.165(4) Uani 1 1 d . U . . .
H73 H 1.279254 0.494152 -0.030796 0.198 Uiso 1 1 calc R . . . .
C74 C 1.4442(8) 0.3667(8) -0.0511(3) 0.169(4) Uani 1 1 d . U . . .
H74 H 1.457462 0.387243 -0.086133 0.202 Uiso 1 1 calc R . . . .
C75 C 1.4977(5) 0.2432(6) 0.0129(2) 0.0886(18) Uani 1 1 d . . . . .
H75 H 1.550581 0.174623 0.023615 0.106 Uiso 1 1 calc R . . . .
C76 C 1.3915(5) 0.3008(6) 0.0473(2) 0.0851(17) Uani 1 1 d . . . . .
H76 H 1.376295 0.272440 0.080791 0.102 Uiso 1 1 calc R . . . .
C77 C 1.1700(6) 0.4361(7) 0.1245(3) 0.068(2) Uani 0.720(8) 1 d . U P A 1
H77 H 1.227773 0.374841 0.138181 0.081 Uiso 0.720(8) 1 calc R . P A 1
C78 C 1.0611(6) 0.5018(7) 0.1569(3) 0.064(2) Uani 0.720(8) 1 d . U P A 1
H78 H 1.044442 0.482540 0.191978 0.077 Uiso 0.720(8) 1 calc R . P A 1
O1W O 0.9728(10) 0.0197(7) 0.4678(3) 0.124(3) Uani 0.5 1 d . . P B -1
H9A H 0.935445 0.077125 0.488871 0.185 Uiso 0.5 1 d R . P B -1
H9B H 1.018325 -0.029775 0.486161 0.185 Uiso 0.5 1 d R . P B -1
C77A C 1.193(2) 0.508(3) 0.1035(11) 0.098(6) Uani 0.280(8) 1 d . U P A 2
H77A H 1.270584 0.498482 0.114083 0.118 Uiso 0.280(8) 1 calc R . P A 2
C78A C 1.077(2) 0.586(2) 0.1379(9) 0.091(6) Uani 0.280(8) 1 d . U P A 2
H78A H 1.093211 0.628737 0.163910 0.109 Uiso 0.280(8) 1 calc R . P A 2
C69A C 0.9581(19) 0.5658(19) 0.0749(8) 0.073(5) Uani 0.280(8) 1 d . U P A 2
H69A H 0.880259 0.588347 0.063328 0.088 Uiso 0.280(8) 1 calc R . P A 2
C70A C 1.0674(18) 0.5030(18) 0.0432(8) 0.069(5) Uani 0.280(8) 1 d . U P A 2
H70A H 1.067762 0.484018 0.008237 0.083 Uiso 0.280(8) 1 calc R . P A 2


_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 O1 2.423(3) . ?
Cd1 O2 2.367(3) . ?
Cd1 O5 2.255(3) . ?
Cd1 O6 2.749(3) . ?
Cd1 N3 2.317(3) 1_455 ?
Cd1 N6 2.304(3) 1_565 ?
Cd1 N7 2.410(3) . ?
Cd1 C1 2.731(4) . ?
Cd1 C18 2.855(4) . ?
O1 C1 1.249(5) . ?
O2 C1 1.246(5) . ?
O3 C13 1.214(5) . ?
O4 C13 1.316(5) . ?
O5 C18 1.246(5) . ?
O6 C18 1.230(5) . ?
O7 C30 1.196(7) . ?
O8 C30 1.276(7) . ?
N1 N2 1.346(4) . ?
N1 C6 1.471(4) . ?
N1 C8 1.327(4) . ?
N2 C7 1.315(4) . ?
N3 C7 1.351(5) . ?
N3 C8 1.321(4) . ?
N4 N5 1.356(4) . ?
N4 C23 1.470(4) . ?
N4 C25 1.324(4) . ?
N5 C24 1.318(5) . ?
N6 C24 1.334(4) . ?
N6 C25 1.324(4) . ?
N7 C35 1.333(4) . ?
N7 C39 1.349(5) . ?
N8 C52 1.318(7) . ?
N8 C53 1.313(6) . ?
C1 C2 1.504(5) . ?
C2 C3 1.366(5) . ?
C2 C17 1.370(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.374(5) . ?
C5 C6 1.519(5) . ?
C5 C16 1.366(5) . ?
C6 C9 1.525(5) . ?
C9 C10 1.361(5) . ?
C9 C15 1.368(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.377(5) . ?
C12 C13 1.480(6) . ?
C12 C14 1.373(5) . ?
C14 C15 1.383(5) . ?
C16 C17 1.398(5) . ?
C18 C19 1.498(5) . ?
C19 C20 1.373(5) . ?
C19 C34 1.381(5) . ?
C20 C21 1.377(6) . ?
C21 C22 1.388(5) . ?
C22 C23 1.508(5) . ?
C22 C33 1.383(5) . ?
C23 C26 1.521(5) . ?
C26 C27 1.383(6) . ?
C26 C32 1.389(5) . ?
C27 C28 1.380(6) . ?
C28 C29 1.378(7) . ?
C29 C30 1.510(7) . ?
C29 C31 1.360(7) . ?
C31 C32 1.378(6) . ?
C33 C34 1.367(6) . ?
C35 C36 1.379(5) . ?
C36 C37 1.374(5) . ?
C37 C38 1.388(5) . ?
C37 C40 1.471(5) . ?
C38 C39 1.366(5) . ?
C40 C41 1.385(6) . ?
C40 C45 1.387(5) . ?
C41 C42 1.392(6) . ?
C42 C43 1.381(6) . ?
C43 C44 1.399(6) . ?
C43 C46 1.477(6) . ?
C44 C45 1.383(5) . ?
C46 C47 1.389(6) . ?
C46 C56 1.391(6) . ?
C47 C48 1.389(6) . ?
C48 C49 1.367(6) . ?
C49 C50 1.494(6) . ?
C49 C55 1.383(7) . ?
C50 C51 1.361(7) . ?
C50 C54 1.373(7) . ?
C51 C52 1.394(7) . ?
C53 C54 1.368(6) . ?
C55 C56 1.382(6) . ?
N9 C57 1.326(6) . ?
N9 C61 1.321(6) . ?
N10 C74 1.317(9) . ?
N10 C75 1.308(7) . ?
C57 C58 1.365(6) . ?
C58 C59 1.392(6) . ?
C59 C60 1.363(6) . ?
C59 C62 1.481(6) . ?
C60 C61 1.381(6) . ?
C62 C63 1.384(6) . ?
C62 C67 1.393(7) . ?
C63 C64 1.369(6) . ?
C64 C65 1.362(7) . ?
C65 C66 1.359(8) . ?
C65 C68 1.501(7) . ?
C66 C67 1.381(7) . ?
C68 C69 1.251(10) . ?
C68 C78 1.441(9) . ?
C68 C78A 1.13(2) . ?
C68 C69A 1.69(2) . ?
C69 C70 1.421(12) . ?
C70 C71 1.291(11) . ?
C71 C72 1.473(7) . ?
C71 C77 1.468(10) . ?
C71 C77A 1.05(3) . ?
C71 C70A 1.59(2) . ?
C72 C73 1.366(8) . ?
C72 C76 1.359(8) . ?
C73 C74 1.392(9) . ?
C75 C76 1.369(7) . ?
C77 C78 1.391(9) . ?
C77A C78A 1.51(3) . ?
C69A C70A 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O6 169.35(9) . . ?
O1 Cd1 C1 27.21(11) . . ?
O1 Cd1 C18 165.34(11) . . ?
O2 Cd1 O1 54.29(10) . . ?
O2 Cd1 O6 136.27(10) . . ?
O2 Cd1 N7 90.02(10) . . ?
O2 Cd1 C1 27.10(11) . . ?
O2 Cd1 C18 111.05(11) . . ?
O5 Cd1 O1 140.48(10) . . ?
O5 Cd1 O2 86.21(10) . . ?
O5 Cd1 O6 50.14(10) . . ?
O5 Cd1 N3 91.62(11) . 1_455 ?
O5 Cd1 N6 128.07(10) . 1_565 ?
O5 Cd1 N7 88.97(11) . . ?
O5 Cd1 C1 113.28(12) . . ?
O5 Cd1 C18 24.87(10) . . ?
O6 Cd1 C18 25.28(10) . . ?
N3 Cd1 O1 91.07(10) 1_455 . ?
N3 Cd1 O2 91.83(10) 1_455 . ?
N3 Cd1 O6 87.38(12) 1_455 . ?
N3 Cd1 N7 178.09(11) 1_455 . ?
N3 Cd1 C1 92.16(10) 1_455 . ?
N3 Cd1 C18 89.60(11) 1_455 . ?
N6 Cd1 O1 91.43(10) 1_565 . ?
N6 Cd1 O2 145.72(11) 1_565 . ?
N6 Cd1 O6 77.99(10) 1_565 . ?
N6 Cd1 N3 87.96(10) 1_565 1_455 ?
N6 Cd1 N7 90.25(10) 1_565 . ?
N6 Cd1 C1 118.63(12) 1_565 . ?
N6 Cd1 C18 103.23(11) 1_565 . ?
N7 Cd1 O1 89.62(10) . . ?
N7 Cd1 O6 91.61(12) . . ?
N7 Cd1 C1 89.27(10) . . ?
N7 Cd1 C18 90.18(11) . . ?
C1 Cd1 O6 163.36(12) . . ?
C1 Cd1 C18 138.13(13) . . ?
C1 O1 Cd1 90.3(2) . . ?
C1 O2 Cd1 93.0(2) . . ?
C18 O5 Cd1 105.6(3) . . ?
C18 O6 Cd1 82.2(2) . . ?
N2 N1 C6 122.5(3) . . ?
C8 N1 N2 111.1(3) . . ?
C8 N1 C6 126.3(3) . . ?
C7 N2 N1 102.1(3) . . ?
C7 N3 Cd1 130.0(2) . 1_655 ?
C8 N3 Cd1 126.3(3) . 1_655 ?
C8 N3 C7 103.6(3) . . ?
N5 N4 C23 119.2(3) . . ?
C25 N4 N5 109.9(3) . . ?
C25 N4 C23 130.4(3) . . ?
C24 N5 N4 101.8(3) . . ?
C24 N6 Cd1 125.4(2) . 1_545 ?
C25 N6 Cd1 131.4(2) . 1_545 ?
C25 N6 C24 102.8(3) . . ?
C35 N7 Cd1 121.3(2) . . ?
C35 N7 C39 115.6(3) . . ?
C39 N7 Cd1 121.4(2) . . ?
C53 N8 C52 116.1(5) . . ?
O1 C1 Cd1 62.51(19) . . ?
O1 C1 C2 119.6(4) . . ?
O2 C1 Cd1 59.94(19) . . ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C2 117.9(4) . . ?
C2 C1 Cd1 175.0(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 C17 119.0(3) . . ?
C17 C2 C1 120.5(4) . . ?
C2 C3 C4 120.9(4) . . ?
C5 C4 C3 120.9(4) . . ?
C4 C5 C6 118.8(3) . . ?
C16 C5 C4 118.1(3) . . ?
C16 C5 C6 123.0(3) . . ?
N1 C6 C5 110.1(3) . . ?
N1 C6 C9 109.7(3) . . ?
C5 C6 C9 115.3(3) . . ?
N2 C7 N3 114.3(4) . . ?
N3 C8 N1 108.9(3) . . ?
C10 C9 C6 118.9(3) . . ?
C10 C9 C15 119.1(4) . . ?
C15 C9 C6 122.0(3) . . ?
C9 C10 C11 121.2(3) . . ?
C12 C11 C10 119.7(4) . . ?
C11 C12 C13 120.2(4) . . ?
C14 C12 C11 119.1(4) . . ?
C14 C12 C13 120.8(4) . . ?
O3 C13 O4 123.3(4) . . ?
O3 C13 C12 123.9(4) . . ?
O4 C13 C12 112.7(4) . . ?
C12 C14 C15 120.4(4) . . ?
C9 C15 C14 120.5(4) . . ?
C5 C16 C17 121.2(4) . . ?
C2 C17 C16 119.8(4) . . ?
O5 C18 Cd1 49.5(2) . . ?
O5 C18 C19 118.0(4) . . ?
O6 C18 Cd1 72.5(2) . . ?
O6 C18 O5 122.1(4) . . ?
O6 C18 C19 119.9(4) . . ?
C19 C18 Cd1 167.2(3) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C34 117.9(4) . . ?
C34 C19 C18 121.2(4) . . ?
C19 C20 C21 121.6(4) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 C23 123.9(3) . . ?
C33 C22 C21 117.8(4) . . ?
C33 C22 C23 118.1(3) . . ?
N4 C23 C22 114.1(3) . . ?
N4 C23 C26 108.7(3) . . ?
C22 C23 C26 114.6(3) . . ?
N5 C24 N6 115.4(3) . . ?
N4 C25 N6 110.1(3) . . ?
C27 C26 C23 119.7(3) . . ?
C27 C26 C32 117.3(4) . . ?
C32 C26 C23 123.0(4) . . ?
C28 C27 C26 120.9(4) . . ?
C29 C28 C27 120.8(5) . . ?
C28 C29 C30 123.0(5) . . ?
C31 C29 C28 119.0(4) . . ?
C31 C29 C30 118.0(5) . . ?
O7 C30 O8 124.2(6) . . ?
O7 C30 C29 123.1(6) . . ?
O8 C30 C29 112.7(6) . . ?
C29 C31 C32 120.6(4) . . ?
C31 C32 C26 121.5(4) . . ?
C34 C33 C22 121.2(4) . . ?
C33 C34 C19 121.0(4) . . ?
N7 C35 C36 123.5(4) . . ?
C37 C36 C35 120.9(4) . . ?
C36 C37 C38 115.6(3) . . ?
C36 C37 C40 121.5(4) . . ?
C38 C37 C40 122.9(4) . . ?
C39 C38 C37 120.6(4) . . ?
N7 C39 C38 123.7(4) . . ?
C41 C40 C37 121.5(4) . . ?
C41 C40 C45 116.6(4) . . ?
C45 C40 C37 121.9(4) . . ?
C40 C41 C42 122.1(4) . . ?
C43 C42 C41 120.9(5) . . ?
C42 C43 C44 117.5(4) . . ?
C42 C43 C46 121.4(4) . . ?
C44 C43 C46 121.1(4) . . ?
C45 C44 C43 120.9(4) . . ?
C44 C45 C40 122.0(4) . . ?
C47 C46 C43 121.8(4) . . ?
C47 C46 C56 116.9(4) . . ?
C56 C46 C43 121.3(4) . . ?
C48 C47 C46 121.2(5) . . ?
C49 C48 C47 121.7(5) . . ?
C48 C49 C50 121.3(5) . . ?
C48 C49 C55 117.6(4) . . ?
C55 C49 C50 121.1(5) . . ?
C51 C50 C49 121.6(5) . . ?
C51 C50 C54 116.1(4) . . ?
C54 C50 C49 122.3(5) . . ?
C50 C51 C52 119.7(6) . . ?
N8 C52 C51 123.6(6) . . ?
N8 C53 C54 123.9(6) . . ?
C53 C54 C50 120.6(5) . . ?
C56 C55 C49 121.5(5) . . ?
C55 C56 C46 121.2(5) . . ?
C61 N9 C57 114.7(4) . . ?
C75 N10 C74 116.4(6) . . ?
N9 C57 C58 125.1(5) . . ?
C57 C58 C59 119.3(5) . . ?
C58 C59 C62 120.3(5) . . ?
C60 C59 C58 116.4(4) . . ?
C60 C59 C62 123.3(4) . . ?
C59 C60 C61 119.6(5) . . ?
N9 C61 C60 124.9(5) . . ?
C63 C62 C59 123.4(5) . . ?
C63 C62 C67 116.7(4) . . ?
C67 C62 C59 119.8(5) . . ?
C64 C63 C62 121.0(5) . . ?
C65 C64 C63 122.5(5) . . ?
C64 C65 C68 122.9(5) . . ?
C66 C65 C64 117.1(5) . . ?
C66 C65 C68 120.0(6) . . ?
C65 C66 C67 122.2(6) . . ?
C66 C67 C62 120.5(5) . . ?
C65 C68 C69A 116.7(8) . . ?
C69 C68 C65 122.3(7) . . ?
C69 C68 C78 116.4(7) . . ?
C78 C68 C65 121.2(6) . . ?
C78A C68 C65 130.8(13) . . ?
C78A C68 C69A 109.1(14) . . ?
C68 C69 C70 124.9(9) . . ?
C71 C70 C69 123.2(9) . . ?
C70 C71 C72 122.5(7) . . ?
C70 C71 C77 115.1(7) . . ?
C72 C71 C70A 115.2(9) . . ?
C77 C71 C72 121.8(6) . . ?
C77A C71 C72 124.5(16) . . ?
C77A C71 C70A 117.2(17) . . ?
C73 C72 C71 122.1(6) . . ?
C76 C72 C71 122.5(6) . . ?
C76 C72 C73 115.4(6) . . ?
C72 C73 C74 121.0(7) . . ?
N10 C74 C73 122.0(7) . . ?
N10 C75 C76 124.0(6) . . ?
C72 C76 C75 120.5(6) . . ?
C78 C77 C71 119.5(6) . . ?
C77 C78 C68 120.4(6) . . ?
C71 C77A C78A 126(2) . . ?
C68 C78A C77A 129(2) . . ?
C70A C69A C68 115.9(16) . . ?
C69A C70A C71 117.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -2.1(4) . . . . ?
Cd1 O1 C1 C2 174.9(3) . . . . ?
Cd1 O2 C1 O1 2.2(4) . . . . ?
Cd1 O2 C1 C2 -174.9(3) . . . . ?
Cd1 O5 C18 O6 -0.6(5) . . . . ?
Cd1 O5 C18 C19 176.5(2) . . . . ?
Cd1 O6 C18 O5 0.5(4) . . . . ?
Cd1 O6 C18 C19 -176.6(3) . . . . ?
Cd1 N3 C7 N2 178.1(3) 1_655 . . . ?
Cd1 N3 C8 N1 -178.1(2) 1_655 . . . ?
Cd1 N6 C24 N5 -172.7(3) 1_545 . . . ?
Cd1 N6 C25 N4 172.2(2) 1_545 . . . ?
Cd1 N7 C35 C36 162.6(3) . . . . ?
Cd1 N7 C39 C38 -164.2(4) . . . . ?
Cd1 C18 C19 C20 19.1(13) . . . . ?
Cd1 C18 C19 C34 -159.5(10) . . . . ?
O1 C1 C2 C3 167.5(4) . . . . ?
O1 C1 C2 C17 -16.9(6) . . . . ?
O2 C1 C2 C3 -15.4(5) . . . . ?
O2 C1 C2 C17 160.2(4) . . . . ?
O5 C18 C19 C20 6.9(5) . . . . ?
O5 C18 C19 C34 -171.6(4) . . . . ?
O6 C18 C19 C20 -175.9(4) . . . . ?
O6 C18 C19 C34 5.5(6) . . . . ?
N1 N2 C7 N3 0.0(4) . . . . ?
N1 C6 C9 C10 -71.0(4) . . . . ?
N1 C6 C9 C15 107.8(4) . . . . ?
N2 N1 C6 C5 85.3(4) . . . . ?
N2 N1 C6 C9 -42.6(4) . . . . ?
N2 N1 C8 N3 -0.2(4) . . . . ?
N4 N5 C24 N6 -0.5(5) . . . . ?
N4 C23 C26 C27 52.3(4) . . . . ?
N4 C23 C26 C32 -127.5(4) . . . . ?
N5 N4 C23 C22 112.8(3) . . . . ?
N5 N4 C23 C26 -118.0(3) . . . . ?
N5 N4 C25 N6 0.3(4) . . . . ?
N7 C35 C36 C37 1.5(7) . . . . ?
N8 C53 C54 C50 -1.7(9) . . . . ?
C1 C2 C3 C4 173.6(3) . . . . ?
C1 C2 C17 C16 -173.0(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C2 C17 C16 2.6(7) . . . . ?
C3 C4 C5 C6 -176.9(3) . . . . ?
C3 C4 C5 C16 2.8(6) . . . . ?
C4 C5 C6 N1 144.3(3) . . . . ?
C4 C5 C6 C9 -91.0(4) . . . . ?
C4 C5 C16 C17 -2.2(7) . . . . ?
C5 C6 C9 C10 164.0(3) . . . . ?
C5 C6 C9 C15 -17.2(5) . . . . ?
C5 C16 C17 C2 -0.5(7) . . . . ?
C6 N1 N2 C7 -176.4(3) . . . . ?
C6 N1 C8 N3 176.1(3) . . . . ?
C6 C5 C16 C17 177.5(4) . . . . ?
C6 C9 C10 C11 179.5(4) . . . . ?
C6 C9 C15 C14 -179.5(4) . . . . ?
C7 N3 C8 N1 0.2(4) . . . . ?
C8 N1 N2 C7 0.2(4) . . . . ?
C8 N1 C6 C5 -90.7(4) . . . . ?
C8 N1 C6 C9 141.4(3) . . . . ?
C8 N3 C7 N2 -0.1(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C9 C15 C14 -0.7(6) . . . . ?
C10 C11 C12 C13 177.0(4) . . . . ?
C10 C11 C12 C14 -1.7(6) . . . . ?
C11 C12 C13 O3 -8.3(7) . . . . ?
C11 C12 C13 O4 173.0(4) . . . . ?
C11 C12 C14 C15 1.7(7) . . . . ?
C12 C14 C15 C9 -0.5(7) . . . . ?
C13 C12 C14 C15 -177.0(4) . . . . ?
C14 C12 C13 O3 170.3(4) . . . . ?
C14 C12 C13 O4 -8.3(6) . . . . ?
C15 C9 C10 C11 0.7(6) . . . . ?
C16 C5 C6 N1 -35.5(5) . . . . ?
C16 C5 C6 C9 89.3(5) . . . . ?
C17 C2 C3 C4 -2.1(6) . . . . ?
C18 C19 C20 C21 -177.0(4) . . . . ?
C18 C19 C34 C33 176.0(4) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C19 C34 C33 -2.6(6) . . . . ?
C20 C21 C22 C23 172.3(4) . . . . ?
C20 C21 C22 C33 -4.0(6) . . . . ?
C21 C22 C23 N4 36.9(5) . . . . ?
C21 C22 C23 C26 -89.3(4) . . . . ?
C21 C22 C33 C34 3.0(6) . . . . ?
C22 C23 C26 C27 -178.7(3) . . . . ?
C22 C23 C26 C32 1.5(5) . . . . ?
C22 C33 C34 C19 0.3(7) . . . . ?
C23 N4 N5 C24 173.0(3) . . . . ?
C23 N4 C25 N6 -171.5(3) . . . . ?
C23 C22 C33 C34 -173.5(4) . . . . ?
C23 C26 C27 C28 -177.4(4) . . . . ?
C23 C26 C32 C31 178.3(4) . . . . ?
C24 N6 C25 N4 -0.6(4) . . . . ?
C25 N4 N5 C24 0.1(4) . . . . ?
C25 N4 C23 C22 -76.0(5) . . . . ?
C25 N4 C23 C26 53.3(5) . . . . ?
C25 N6 C24 N5 0.7(5) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C27 C26 C32 C31 -1.6(6) . . . . ?
C27 C28 C29 C30 176.2(5) . . . . ?
C27 C28 C29 C31 0.0(7) . . . . ?
C28 C29 C30 O7 173.8(6) . . . . ?
C28 C29 C30 O8 -4.6(8) . . . . ?
C28 C29 C31 C32 0.9(7) . . . . ?
C29 C31 C32 C26 -0.1(7) . . . . ?
C30 C29 C31 C32 -175.5(4) . . . . ?
C31 C29 C30 O7 -9.9(9) . . . . ?
C31 C29 C30 O8 171.6(5) . . . . ?
C32 C26 C27 C28 2.5(6) . . . . ?
C33 C22 C23 N4 -146.8(3) . . . . ?
C33 C22 C23 C26 87.0(4) . . . . ?
C34 C19 C20 C21 1.7(6) . . . . ?
C35 N7 C39 C38 1.2(6) . . . . ?
C35 C36 C37 C38 1.4(6) . . . . ?
C35 C36 C37 C40 -176.5(4) . . . . ?
C36 C37 C38 C39 -2.9(7) . . . . ?
C36 C37 C40 C41 151.1(5) . . . . ?
C36 C37 C40 C45 -27.3(6) . . . . ?
C37 C38 C39 N7 1.7(7) . . . . ?
C37 C40 C41 C42 -176.1(4) . . . . ?
C37 C40 C45 C44 176.3(4) . . . . ?
C38 C37 C40 C41 -26.7(6) . . . . ?
C38 C37 C40 C45 154.9(4) . . . . ?
C39 N7 C35 C36 -2.7(6) . . . . ?
C40 C37 C38 C39 175.0(4) . . . . ?
C40 C41 C42 C43 -1.2(8) . . . . ?
C41 C40 C45 C44 -2.2(6) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C41 C42 C43 C46 179.2(5) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
C42 C43 C46 C47 -150.3(5) . . . . ?
C42 C43 C46 C56 30.4(7) . . . . ?
C43 C44 C45 C40 0.9(7) . . . . ?
C43 C46 C47 C48 -178.7(5) . . . . ?
C43 C46 C56 C55 178.0(5) . . . . ?
C44 C43 C46 C47 29.2(7) . . . . ?
C44 C43 C46 C56 -150.2(5) . . . . ?
C45 C40 C41 C42 2.4(7) . . . . ?
C46 C43 C44 C45 -179.1(4) . . . . ?
C46 C47 C48 C49 -0.2(8) . . . . ?
C47 C46 C56 C55 -1.4(8) . . . . ?
C47 C48 C49 C50 179.9(5) . . . . ?
C47 C48 C49 C55 0.3(8) . . . . ?
C48 C49 C50 C51 160.9(5) . . . . ?
C48 C49 C50 C54 -20.4(7) . . . . ?
C48 C49 C55 C56 -1.0(9) . . . . ?
C49 C50 C51 C52 179.5(5) . . . . ?
C49 C50 C54 C53 -177.6(5) . . . . ?
C49 C55 C56 C46 1.6(9) . . . . ?
C50 C49 C55 C56 179.4(5) . . . . ?
C50 C51 C52 N8 -2.5(9) . . . . ?
C51 C50 C54 C53 1.2(8) . . . . ?
C52 N8 C53 C54 0.0(8) . . . . ?
C53 N8 C52 C51 2.1(9) . . . . ?
C54 C50 C51 C52 0.7(8) . . . . ?
C55 C49 C50 C51 -19.5(8) . . . . ?
C55 C49 C50 C54 159.2(5) . . . . ?
C56 C46 C47 C48 0.7(8) . . . . ?
N9 C57 C58 C59 2.4(7) . . . . ?
N10 C75 C76 C72 2.6(10) . . . . ?
C57 N9 C61 C60 -1.4(8) . . . . ?
C57 C58 C59 C60 -0.6(7) . . . . ?
C57 C58 C59 C62 176.0(4) . . . . ?
C58 C59 C60 C61 -1.9(8) . . . . ?
C58 C59 C62 C63 -142.7(5) . . . . ?
C58 C59 C62 C67 33.3(7) . . . . ?
C59 C60 C61 N9 3.1(9) . . . . ?
C59 C62 C63 C64 173.8(5) . . . . ?
C59 C62 C67 C66 -175.3(5) . . . . ?
C60 C59 C62 C63 33.7(7) . . . . ?
C60 C59 C62 C67 -150.4(5) . . . . ?
C61 N9 C57 C58 -1.3(7) . . . . ?
C62 C59 C60 C61 -178.3(5) . . . . ?
C62 C63 C64 C65 1.1(8) . . . . ?
C63 C62 C67 C66 0.9(8) . . . . ?
C63 C64 C65 C66 1.6(9) . . . . ?
C63 C64 C65 C68 -174.4(5) . . . . ?
C64 C65 C66 C67 -3.0(10) . . . . ?
C64 C65 C68 C69 -153.0(10) . . . . ?
C64 C65 C68 C78 23.3(9) . . . . ?
C64 C65 C68 C78A -43(2) . . . . ?
C64 C65 C68 C69A 160.6(9) . . . . ?
C65 C66 C67 C62 1.8(10) . . . . ?
C65 C68 C69 C70 178.8(11) . . . . ?
C65 C68 C78 C77 -179.1(6) . . . . ?
C65 C68 C78A C77A 177.6(19) . . . . ?
C65 C68 C69A C70A 177.3(13) . . . . ?
C66 C65 C68 C69 31.1(12) . . . . ?
C66 C65 C68 C78 -152.7(6) . . . . ?
C66 C65 C68 C78A 141(2) . . . . ?
C66 C65 C68 C69A -15.4(11) . . . . ?
C67 C62 C63 C64 -2.3(8) . . . . ?
C68 C65 C66 C67 173.2(6) . . . . ?
C68 C69 C70 C71 4(2) . . . . ?
C68 C69A C70A C71 3(2) . . . . ?
C69 C68 C78 C77 -2.6(12) . . . . ?
C69 C70 C71 C72 -179.4(11) . . . . ?
C69 C70 C71 C77 -8.4(18) . . . . ?
C70 C71 C72 C73 -4.6(14) . . . . ?
C70 C71 C72 C76 178.9(11) . . . . ?
C70 C71 C77 C78 7.7(13) . . . . ?
C71 C72 C73 C74 -179.9(8) . . . . ?
C71 C72 C76 C75 -179.6(6) . . . . ?
C71 C77 C78 C68 -2.4(11) . . . . ?
C71 C77A C78A C68 10(5) . . . . ?
C72 C71 C77 C78 178.8(6) . . . . ?
C72 C71 C77A C78A 173.2(19) . . . . ?
C72 C71 C70A C69A -179.0(14) . . . . ?
C72 C73 C74 N10 -3.6(16) . . . . ?
C73 C72 C76 C75 3.7(10) . . . . ?
C74 N10 C75 C76 -9.3(11) . . . . ?
C75 N10 C74 C73 9.6(14) . . . . ?
C76 C72 C73 C74 -3.2(13) . . . . ?
C77 C71 C72 C73 -175.1(8) . . . . ?
C77 C71 C72 C76 8.4(11) . . . . ?
C78 C68 C69 C70 2.4(18) . . . . ?
C77A C71 C72 C73 -117(2) . . . . ?
C77A C71 C72 C76 67(2) . . . . ?
C77A C71 C70A C69A -18(3) . . . . ?
C78A C68 C69A C70A 16(2) . . . . ?
C69A C68 C78A C77A -24(3) . . . . ?
C70A C71 C72 C73 42.8(12) . . . . ?
C70A C71 C72 C76 -133.7(10) . . . . ?
C70A C71 C77A C78A 14(4) . . . . ?

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

data_mo_0929_12_0ma
_database_code_depnum_ccdc_archive 'CCDC 1908889'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;North University of China
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C264 H200 N40 Ni8 O40), 4(H2 O)'
_chemical_formula_sum            'C132 H108 N20 Ni4 O24'
_chemical_formula_weight         2593.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.7899(14)
_cell_length_b                   9.0952(5)
_cell_length_c                   25.9960(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6334.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      2.818
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0814 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.8302. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4548
_reflns_number_total             5788
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+53.9734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C23, C24, C24A, C25, C25A, C26, C32, C32A, C33, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
4.a Free rotating group:
 O6(H6A,H6B)
4.b Rotating group:
 O5(H5A,H5B)
4.c Ternary CH refined with riding coordinates:
 C6(H6)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
 C24A(H24A), C25(H25), C25A(H25A), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C32A(H32A), C33(H33), C33A(H33A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36605(3) 0.91906(11) 0.84644(3) 0.0350(2) Uani 1 1 d . . . . .
O1 O 0.40156(16) 0.7986(6) 0.78981(15) 0.0378(11) Uani 1 1 d . . . . .
O2 O 0.34587(17) 0.6170(6) 0.78231(19) 0.0511(14) Uani 1 1 d . . . . .
O3 O 0.40662(15) 0.2092(6) 0.39866(16) 0.0377(11) Uani 1 1 d . . . . .
O4 O 0.34491(17) 0.3421(7) 0.43262(19) 0.0531(15) Uani 1 1 d . . . . .
O5 O 0.30399(16) 0.7825(7) 0.85109(17) 0.0510(14) Uani 1 1 d . . . . .
H5A H 0.303593 0.729994 0.880808 0.077 Uiso 1 1 d GR . . . .
H5B H 0.304913 0.710773 0.826849 0.077 Uiso 1 1 d GR . . . .
N1 N 0.52586(18) 0.2445(6) 0.63191(19) 0.0288(11) Uani 1 1 d . . . . .
N2 N 0.49449(19) 0.1253(6) 0.6353(2) 0.0378(13) Uani 1 1 d . . . . .
N3 N 0.57330(18) 0.0613(6) 0.65408(19) 0.0335(12) Uani 1 1 d . . . . .
N4 N 0.3304(2) 1.0293(8) 0.78517(19) 0.0460(16) Uani 1 1 d . . . . .
N5 N 0.16322(19) 1.4683(7) 0.41191(19) 0.0413(15) Uani 1 1 d . . . . .
C1 C 0.3864(2) 0.6794(8) 0.7711(2) 0.0349(15) Uani 1 1 d . . . . .
C2 C 0.4190(2) 0.6064(8) 0.7321(2) 0.0326(15) Uani 1 1 d . . . . .
C3 C 0.4563(2) 0.6777(8) 0.7063(3) 0.0380(16) Uani 1 1 d . . . . .
H3 H 0.462032 0.778677 0.713527 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4860(2) 0.6093(7) 0.6701(2) 0.0356(15) Uani 1 1 d . . . . .
H4 H 0.511330 0.662701 0.652621 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4785(2) 0.4640(7) 0.6597(2) 0.0331(14) Uani 1 1 d . . . . .
C6 C 0.5075(2) 0.3892(7) 0.6167(2) 0.0317(14) Uani 1 1 d . . . . .
H6 H 0.537218 0.451834 0.609005 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5249(2) 0.0184(8) 0.6483(3) 0.0389(16) Uani 1 1 d . . . . .
H7 H 0.514164 -0.080152 0.653116 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5724(2) 0.2046(8) 0.6430(2) 0.0331(15) Uani 1 1 d . . . . .
H8 H 0.600542 0.268047 0.642996 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4776(2) 0.3740(7) 0.5666(2) 0.0304(14) Uani 1 1 d . . . . .
C10 C 0.4966(2) 0.2932(8) 0.5263(2) 0.0371(15) Uani 1 1 d . . . . .
H10 H 0.529182 0.252525 0.528871 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4688(2) 0.2707(8) 0.4823(2) 0.0355(15) Uani 1 1 d . . . . .
H11 H 0.482581 0.215284 0.454757 0.043 Uiso 1 1 calc R . . . .
C12 C 0.4213(2) 0.3273(8) 0.4776(2) 0.0338(15) Uani 1 1 d . . . . .
C13 C 0.3885(2) 0.2900(8) 0.4327(2) 0.0389(16) Uani 1 1 d . . . . .
C14 C 0.4034(3) 0.4166(9) 0.5168(3) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.371955 0.463418 0.513060 0.060 Uiso 1 1 calc R . . . .
C15 C 0.4309(3) 0.4383(9) 0.5613(3) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.417751 0.497401 0.588199 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4417(3) 0.3858(9) 0.6865(3) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.436919 0.283714 0.680478 0.072 Uiso 1 1 calc R . . . .
C17 C 0.4123(3) 0.4602(9) 0.7221(3) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.386824 0.408099 0.739922 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3585(3) 1.0715(9) 0.7450(3) 0.0480(19) Uani 1 1 d . . . . .
H18 H 0.393752 1.068395 0.748513 0.058 Uiso 1 1 calc R . . . .
C19 C 0.3388(3) 1.1188(9) 0.6994(3) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.360496 1.145073 0.671981 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2878(3) 1.1290(9) 0.6925(2) 0.0424(17) Uani 1 1 d . . . . .
C21 C 0.2590(3) 1.0757(13) 0.7325(3) 0.074(3) Uani 1 1 d . . . . .
H21 H 0.223728 1.070657 0.728973 0.088 Uiso 1 1 calc R . . . .
C22 C 0.2816(3) 1.0297(15) 0.7776(3) 0.086(4) Uani 1 1 d . . . . .
H22 H 0.260737 0.996470 0.804833 0.104 Uiso 1 1 calc R . . . .
C23 C 0.2653(2) 1.1827(9) 0.6437(2) 0.0414(17) Uani 1 1 d . U . . .
C24 C 0.2169(5) 1.238(3) 0.6430(5) 0.067(6) Uani 0.68(2) 1 d . U P A 1
H24 H 0.197900 1.240010 0.673868 0.081 Uiso 0.68(2) 1 calc R . P A 1
C24A C 0.2173(10) 1.156(3) 0.6303(11) 0.034(6) Uani 0.32(2) 1 d . U P A 2
H24A H 0.197045 1.104272 0.654241 0.041 Uiso 0.32(2) 1 calc R . P A 2
C25 C 0.1964(5) 1.289(3) 0.5979(5) 0.059(5) Uani 0.68(2) 1 d . U P A 1
H25 H 0.163151 1.325520 0.598032 0.071 Uiso 0.68(2) 1 calc R . P A 1
C25A C 0.1959(10) 1.197(4) 0.5845(10) 0.040(7) Uani 0.32(2) 1 d . U P A 2
H25A H 0.163458 1.163858 0.575236 0.048 Uiso 0.32(2) 1 calc R . P A 2
C26 C 0.2231(2) 1.2890(9) 0.5521(2) 0.0393(16) Uani 1 1 d . U . . .
C27 C 0.2019(2) 1.3472(9) 0.5035(2) 0.0421(18) Uani 1 1 d . . . . .
C28 C 0.1515(2) 1.3784(9) 0.4971(2) 0.0424(18) Uani 1 1 d . . . . .
H28 H 0.128643 1.357670 0.524093 0.051 Uiso 1 1 calc R . . . .
C29 C 0.1341(2) 1.4397(9) 0.4514(2) 0.0455(19) Uani 1 1 d . . . . .
H29 H 0.099609 1.462045 0.448668 0.055 Uiso 1 1 calc R . . . .
C30 C 0.2117(3) 1.4457(13) 0.4185(3) 0.078(4) Uani 1 1 d . . . . .
H30 H 0.233747 1.472306 0.391500 0.093 Uiso 1 1 calc R . . . .
C31 C 0.2318(3) 1.3856(14) 0.4628(3) 0.086(4) Uani 1 1 d . . . . .
H31 H 0.266778 1.370566 0.464996 0.104 Uiso 1 1 calc R . . . .
C32 C 0.2705(5) 1.235(2) 0.5528(4) 0.050(4) Uani 0.68(2) 1 d . U P A 1
H32 H 0.289861 1.236089 0.522194 0.060 Uiso 0.68(2) 1 calc R . P A 1
C32A C 0.2732(11) 1.324(5) 0.5652(15) 0.068(12) Uani 0.32(2) 1 d . U P A 2
H32A H 0.292226 1.381033 0.541536 0.081 Uiso 0.32(2) 1 calc R . P A 2
C33 C 0.2907(4) 1.178(2) 0.5975(4) 0.053(5) Uani 0.68(2) 1 d . U P A 1
H33 H 0.322879 1.134242 0.596419 0.064 Uiso 0.68(2) 1 calc R . P A 1
C33A C 0.2949(9) 1.282(4) 0.6090(10) 0.047(7) Uani 0.32(2) 1 d . U P A 2
H33A H 0.327643 1.312961 0.617890 0.056 Uiso 0.32(2) 1 calc R . P A 2
O6 O 0.3342(4) 0.4062(11) 0.8597(4) 0.138(4) Uani 1 1 d . . . . .
H6A H 0.326391 0.496295 0.851819 0.207 Uiso 1 1 d G . . . .
H6B H 0.336674 0.406597 0.893088 0.207 Uiso 1 1 d G . . . .


_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
Ni1 O1 2.067(4) . ?
Ni1 O3 2.094(5) 7_566 ?
Ni1 O5 2.079(5) . ?
Ni1 N3 2.077(5) 3_666 ?
Ni1 N4 2.110(6) . ?
Ni1 N5 2.136(5) 2_575 ?
O1 C1 1.256(8) . ?
O2 C1 1.258(8) . ?
O3 C13 1.248(8) . ?
O4 C13 1.261(8) . ?
O5 H5A 0.9085 . ?
O5 H5B 0.9076 . ?
N1 N2 1.374(7) . ?
N1 C6 1.460(8) . ?
N1 C8 1.330(8) . ?
N2 C7 1.313(8) . ?
N3 C7 1.362(8) . ?
N3 C8 1.334(9) . ?
N4 C18 1.342(9) . ?
N4 C22 1.323(9) . ?
N5 C29 1.315(8) . ?
N5 C30 1.325(9) . ?
C1 C2 1.496(9) . ?
C2 C3 1.368(9) . ?
C2 C17 1.367(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(9) . ?
C5 C6 1.521(9) . ?
C5 C16 1.402(9) . ?
C6 H6 1.0000 . ?
C6 C9 1.534(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.377(9) . ?
C9 C15 1.388(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(9) . ?
C12 C13 1.499(9) . ?
C12 C14 1.388(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.392(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.369(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(9) . ?
C20 C21 1.383(10) . ?
C20 C23 1.486(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(15) . ?
C23 C24A 1.35(3) . ?
C23 C33 1.381(12) . ?
C23 C33A 1.50(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(17) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.37(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(13) . ?
C25A H25A 0.9500 . ?
C25A C26 1.39(2) . ?
C26 C27 1.483(9) . ?
C26 C32 1.360(14) . ?
C26 C32A 1.42(3) . ?
C27 C28 1.391(9) . ?
C27 C31 1.372(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.382(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.383(16) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.34(4) . ?
C33 H33 0.9500 . ?
C33A H33A 0.9500 . ?
O6 H6A 0.8703 . ?
O6 H6B 0.8697 . ?

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
O1 Ni1 O3 85.84(17) . 7_566 ?
O1 Ni1 O5 95.32(19) . . ?
O1 Ni1 N3 88.03(19) . 3_666 ?
O1 Ni1 N4 85.6(2) . . ?
O1 Ni1 N5 172.2(2) . 2_575 ?
O3 Ni1 N4 171.4(2) 7_566 . ?
O3 Ni1 N5 86.6(2) 7_566 2_575 ?
O5 Ni1 O3 92.56(19) . 7_566 ?
O5 Ni1 N4 88.0(2) . . ?
O5 Ni1 N5 86.9(2) . 2_575 ?
N3 Ni1 O3 86.87(19) 3_666 7_566 ?
N3 Ni1 O5 176.6(2) 3_666 . ?
N3 Ni1 N4 93.0(2) 3_666 . ?
N3 Ni1 N5 89.6(2) 3_666 2_575 ?
N4 Ni1 N5 102.0(2) . 2_575 ?
C1 O1 Ni1 125.7(4) . . ?
C13 O3 Ni1 125.9(4) . 7_565 ?
Ni1 O5 H5A 111.9 . . ?
Ni1 O5 H5B 111.6 . . ?
H5A O5 H5B 102.3 . . ?
N2 N1 C6 121.5(5) . . ?
C8 N1 N2 110.1(5) . . ?
C8 N1 C6 128.4(5) . . ?
C7 N2 N1 102.8(5) . . ?
C7 N3 Ni1 124.4(5) . 3_646 ?
C8 N3 Ni1 128.4(4) . 3_646 ?
C8 N3 C7 103.8(5) . . ?
C18 N4 Ni1 118.0(5) . . ?
C22 N4 Ni1 124.1(6) . . ?
C22 N4 C18 116.0(6) . . ?
C29 N5 Ni1 120.0(4) . 2_574 ?
C29 N5 C30 116.6(6) . . ?
C30 N5 Ni1 122.5(5) . 2_574 ?
O1 C1 O2 125.4(6) . . ?
O1 C1 C2 117.1(6) . . ?
O2 C1 C2 117.5(6) . . ?
C3 C2 C1 123.4(6) . . ?
C17 C2 C1 118.9(6) . . ?
C17 C2 C3 117.7(6) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(6) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 C16 119.8(6) . . ?
C16 C5 C6 119.8(6) . . ?
N1 C6 C5 112.0(5) . . ?
N1 C6 H6 107.3 . . ?
N1 C6 C9 109.0(5) . . ?
C5 C6 H6 107.3 . . ?
C5 C6 C9 113.5(5) . . ?
C9 C6 H6 107.3 . . ?
N2 C7 N3 114.0(6) . . ?
N2 C7 H7 123.0 . . ?
N3 C7 H7 123.0 . . ?
N1 C8 N3 109.3(6) . . ?
N1 C8 H8 125.3 . . ?
N3 C8 H8 125.3 . . ?
C10 C9 C6 120.0(6) . . ?
C10 C9 C15 118.8(6) . . ?
C15 C9 C6 121.1(6) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.6(6) . . ?
C11 C12 C14 118.1(6) . . ?
C14 C12 C13 120.2(6) . . ?
O3 C13 O4 125.5(6) . . ?
O3 C13 C12 117.3(6) . . ?
O4 C13 C12 117.2(6) . . ?
C12 C14 H14 119.5 . . ?
C15 C14 C12 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C9 C15 H15 119.9 . . ?
C14 C15 C9 120.1(6) . . ?
C14 C15 H15 119.9 . . ?
C5 C16 H16 120.6 . . ?
C17 C16 C5 118.9(7) . . ?
C17 C16 H16 120.6 . . ?
C2 C17 C16 121.6(7) . . ?
C2 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N4 C18 H18 118.4 . . ?
N4 C18 C19 123.3(6) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 115.6(6) . . ?
C19 C20 C23 122.3(6) . . ?
C21 C20 C23 122.0(6) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(7) . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 123.9(7) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C20 C23 C33A 119.7(10) . . ?
C24 C23 C20 120.5(8) . . ?
C24A C23 C20 123.1(12) . . ?
C24A C23 C33A 117.1(14) . . ?
C33 C23 C20 122.1(7) . . ?
C33 C23 C24 117.3(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(11) . . ?
C25 C24 H24 119.8 . . ?
C23 C24A H24A 117.6 . . ?
C23 C24A C25A 125(2) . . ?
C25A C24A H24A 117.6 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(11) . . ?
C26 C25 H25 119.2 . . ?
C24A C25A H25A 121.1 . . ?
C24A C25A C26 118(2) . . ?
C26 C25A H25A 121.1 . . ?
C25 C26 C27 122.1(8) . . ?
C25A C26 C27 121.8(11) . . ?
C25A C26 C32A 119.1(16) . . ?
C32 C26 C25 118.0(9) . . ?
C32 C26 C27 119.9(7) . . ?
C32A C26 C27 119.0(13) . . ?
C28 C27 C26 123.3(6) . . ?
C31 C27 C26 121.6(6) . . ?
C31 C27 C28 114.9(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
N5 C29 C28 123.2(6) . . ?
N5 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
N5 C30 H30 118.3 . . ?
N5 C30 C31 123.4(7) . . ?
C31 C30 H30 118.3 . . ?
C27 C31 C30 121.1(7) . . ?
C27 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C26 C32 H32 119.6 . . ?
C26 C32 C33 120.8(10) . . ?
C33 C32 H32 119.6 . . ?
C26 C32A H32A 118.4 . . ?
C33A C32A C26 123(2) . . ?
C33A C32A H32A 118.4 . . ?
C23 C33 C32 121.8(10) . . ?
C23 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C23 C33A H33A 121.4 . . ?
C32A C33A C23 117(2) . . ?
C32A C33A H33A 121.4 . . ?
H6A O6 H6B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 O2 3.2(9) . . . . ?
Ni1 O1 C1 C2 -177.2(4) . . . . ?
Ni1 O3 C13 O4 -21.8(11) 7_565 . . . ?
Ni1 O3 C13 C12 157.6(5) 7_565 . . . ?
Ni1 N3 C7 N2 -161.7(5) 3_646 . . . ?
Ni1 N3 C8 N1 160.3(4) 3_646 . . . ?
Ni1 N4 C18 C19 167.6(7) . . . . ?
Ni1 N4 C22 C21 -166.4(9) . . . . ?
Ni1 N5 C29 C28 -174.2(6) 2_574 . . . ?
Ni1 N5 C30 C31 173.7(9) 2_574 . . . ?
O1 C1 C2 C3 -17.9(9) . . . . ?
O1 C1 C2 C17 160.8(7) . . . . ?
O2 C1 C2 C3 161.7(6) . . . . ?
O2 C1 C2 C17 -19.6(10) . . . . ?
N1 N2 C7 N3 0.9(7) . . . . ?
N1 C6 C9 C10 -46.6(8) . . . . ?
N1 C6 C9 C15 132.2(7) . . . . ?
N2 N1 C6 C5 75.2(7) . . . . ?
N2 N1 C6 C9 -51.2(7) . . . . ?
N2 N1 C8 N3 -0.3(7) . . . . ?
N4 C18 C19 C20 1.5(14) . . . . ?
N5 C30 C31 C27 -1(2) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C1 C2 C17 C16 -179.5(7) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
C3 C2 C17 C16 -0.7(12) . . . . ?
C3 C4 C5 C6 174.4(6) . . . . ?
C3 C4 C5 C16 -1.3(10) . . . . ?
C4 C5 C6 N1 136.6(6) . . . . ?
C4 C5 C6 C9 -99.5(7) . . . . ?
C4 C5 C16 C17 2.2(12) . . . . ?
C5 C6 C9 C10 -172.2(6) . . . . ?
C5 C6 C9 C15 6.6(9) . . . . ?
C5 C16 C17 C2 -1.1(14) . . . . ?
C6 N1 N2 C7 178.2(6) . . . . ?
C6 N1 C8 N3 -178.7(5) . . . . ?
C6 C5 C16 C17 -173.5(7) . . . . ?
C6 C9 C10 C11 175.8(6) . . . . ?
C6 C9 C15 C14 -176.5(7) . . . . ?
C7 N3 C8 N1 0.8(7) . . . . ?
C8 N1 N2 C7 -0.4(7) . . . . ?
C8 N1 C6 C5 -106.5(7) . . . . ?
C8 N1 C6 C9 127.0(6) . . . . ?
C8 N3 C7 N2 -1.1(8) . . . . ?
C9 C10 C11 C12 -0.5(11) . . . . ?
C10 C9 C15 C14 2.3(12) . . . . ?
C10 C11 C12 C13 -173.1(6) . . . . ?
C10 C11 C12 C14 4.5(11) . . . . ?
C11 C12 C13 O3 -2.3(10) . . . . ?
C11 C12 C13 O4 177.2(7) . . . . ?
C11 C12 C14 C15 -5.2(12) . . . . ?
C12 C14 C15 C9 1.9(13) . . . . ?
C13 C12 C14 C15 172.4(7) . . . . ?
C14 C12 C13 O3 -179.9(7) . . . . ?
C14 C12 C13 O4 -0.4(11) . . . . ?
C15 C9 C10 C11 -3.0(10) . . . . ?
C16 C5 C6 N1 -47.7(8) . . . . ?
C16 C5 C6 C9 76.2(8) . . . . ?
C17 C2 C3 C4 1.7(11) . . . . ?
C18 N4 C22 C21 -2.6(17) . . . . ?
C18 C19 C20 C21 -5.8(13) . . . . ?
C18 C19 C20 C23 178.8(8) . . . . ?
C19 C20 C21 C22 5.9(15) . . . . ?
C19 C20 C23 C24 -158.4(15) . . . . ?
C19 C20 C23 C24A 160.7(18) . . . . ?
C19 C20 C23 C33 22.8(16) . . . . ?
C19 C20 C23 C33A -24(2) . . . . ?
C20 C21 C22 N4 -1.9(19) . . . . ?
C20 C23 C24 C25 179.2(13) . . . . ?
C20 C23 C24A C25A -177(2) . . . . ?
C20 C23 C33 C32 -176.7(12) . . . . ?
C20 C23 C33A C32A 179(2) . . . . ?
C21 C20 C23 C24 26.5(18) . . . . ?
C21 C20 C23 C24A -14(2) . . . . ?
C21 C20 C23 C33 -152.3(13) . . . . ?
C21 C20 C23 C33A 160.5(18) . . . . ?
C22 N4 C18 C19 2.8(14) . . . . ?
C23 C20 C21 C22 -178.6(10) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C23 C24A C25A C26 -8(4) . . . . ?
C24 C23 C33 C32 4(2) . . . . ?
C24 C25 C26 C27 -178.5(13) . . . . ?
C24 C25 C26 C32 1(2) . . . . ?
C24A C23 C33A C32A -6(3) . . . . ?
C24A C25A C26 C27 -176.0(17) . . . . ?
C24A C25A C26 C32A 6(3) . . . . ?
C25 C26 C27 C28 -13.3(17) . . . . ?
C25 C26 C27 C31 161.2(15) . . . . ?
C25 C26 C32 C33 2(2) . . . . ?
C25A C26 C27 C28 32(2) . . . . ?
C25A C26 C27 C31 -154(2) . . . . ?
C25A C26 C32A C33A -5(5) . . . . ?
C26 C27 C28 C29 176.8(8) . . . . ?
C26 C27 C31 C30 -177.1(10) . . . . ?
C26 C32 C33 C23 -5(2) . . . . ?
C26 C32A C33A C23 5(5) . . . . ?
C27 C26 C32 C33 -178.9(12) . . . . ?
C27 C26 C32A C33A 177(3) . . . . ?
C27 C28 C29 N5 1.7(13) . . . . ?
C28 C27 C31 C30 -2.2(16) . . . . ?
C29 N5 C30 C31 4.6(16) . . . . ?
C30 N5 C29 C28 -4.8(13) . . . . ?
C31 C27 C28 C29 1.9(13) . . . . ?
C32 C26 C27 C28 167.4(12) . . . . ?
C32 C26 C27 C31 -18.0(16) . . . . ?
C32A C26 C27 C28 -150(3) . . . . ?
C32A C26 C27 C31 24(3) . . . . ?
C33 C23 C24 C25 -2(2) . . . . ?
C33A C23 C24A C25A 8(3) . . . . ?

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

data_mo_1018_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1908891'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;North University of China
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C304 H264 Mn16 N56 O80), 4(C4 H9 N O)'
_chemical_formula_sum            'C168 H168 Mn8 N32 O44'
_chemical_formula_weight         3778.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.4283(15)
_cell_length_b                   9.7068(3)
_cell_length_c                   21.2371(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.1920(10)
_cell_angle_gamma                90
_cell_volume                     8844.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0676 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.9339. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65221
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6600
_reflns_number_total             8976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²+62.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C41A-C40A
 2.4 with sigma of 0.02
 C38A-N7A
 1.4 with sigma of 0.02
 C38-N7
 1.4 with sigma of 0.02
 C31-N7
 1.4 with sigma of 0.02
 C41-C40
 2.4 with sigma of 0.02
 C31-C33
 1.4 with sigma of 0.02
 C33A-C31A
 1.4 with sigma of 0.02
 C31-O8
 1.2 with sigma of 0.02
 H6_$1-H38C
 2.2 with sigma of 0.02
 C32-C38
 2.4 with sigma of 0.02
 N7-C32
 1.4 with sigma of 0.02
 C31-C32
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(N7A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Mn2, O11, N8, C39, C39A, C40, C40A, C41, C41A, C42, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O8A, N7, N7A, C31, C31A, C32, C32A, C33, C33A, C38, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(O8A)=Sof(N7A)=Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(O8)=Sof(N7)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(2)
6.a Riding coordinates:
 O9(H9A,H9B), C32(H32A,H32B,H32C)
6.b Ternary CH refined with riding coordinates:
 C6(H6), C19(H19)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C34(H34), C35(H35), C36(H36), C37(H37)
6.d Idealised Me refined as rotating group:
 C32A(H32D,H32E,H32F), C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C38(H38A,
 H38B,H38C), C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F),
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C42(H42A,H42B,H42C), C42A(H42D,H42E,
 H42F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.37384(2) 1.14993(8) 0.23214(4) 0.0313(2) Uani 1 1 d . . . . .
Mn2 Mn 0.61367(2) 0.33985(8) 0.80554(4) 0.0346(2) Uani 1 1 d . U . . .
O1 O 0.39939(10) 0.9971(4) 0.2946(2) 0.0601(12) Uani 1 1 d . . . . .
O2 O 0.41790(9) 0.8081(5) 0.2623(2) 0.0522(10) Uani 1 1 d . . . . .
O3 O 0.58983(10) 0.5077(4) 0.7480(2) 0.0528(10) Uani 1 1 d . . . . .
O4 O 0.63516(11) 0.1914(4) 0.87796(19) 0.0571(12) Uani 1 1 d . . . . .
O5 O 0.65118(9) -0.0010(4) 0.84220(17) 0.0407(9) Uani 1 1 d . . . . .
O6 O 0.83051(8) -0.3550(4) 1.26276(18) 0.0405(9) Uani 1 1 d . . . . .
O7 O 0.83328(8) -0.2049(4) 1.18706(19) 0.0408(9) Uani 1 1 d . . . . .
O8 O 0.5743(4) 0.3496(16) 0.8447(8) 0.069(4) Uani 0.347(9) 1 d D U P A 1
O8A O 0.58741(17) 0.3905(8) 0.8758(4) 0.0579(19) Uani 0.653(9) 1 d . U P A 2
O9 O 0.64826(10) 0.4864(4) 0.87048(19) 0.0513(10) Uani 1 1 d . . . . .
H9A H 0.666577 0.455981 0.891533 0.077 Uiso 1 1 d R . . . .
H9B H 0.655817 0.562781 0.864113 0.077 Uiso 1 1 d R . . . .
O10 O 0.60236(9) 0.6908(4) 0.6997(2) 0.0444(9) Uani 1 1 d . . . . .
N1 N 0.43600(11) 0.7614(6) 0.6196(3) 0.0512(13) Uani 1 1 d . . . . .
N2 N 0.44671(15) 0.8862(7) 0.6432(3) 0.0699(17) Uani 1 1 d . . . . .
N3 N 0.40608(10) 0.8219(5) 0.6747(2) 0.0443(11) Uani 1 1 d . . . . .
N4 N 0.66949(8) -0.2245(4) 1.18245(18) 0.0272(8) Uani 1 1 d . . . . .
N5 N 0.66219(10) -0.3505(4) 1.1549(2) 0.0372(10) Uani 1 1 d . . . . .
N6 N 0.64405(9) -0.3233(4) 1.2406(2) 0.0343(9) Uani 1 1 d . . . . .
N7 N 0.5651(6) 0.236(3) 0.9385(13) 0.123(6) Uani 0.347(9) 1 d D U P A 1
N7A N 0.5963(2) 0.3836(11) 0.9857(5) 0.073(3) Uani 0.653(9) 1 d D U P A 2
C1 C 0.41269(12) 0.8828(6) 0.3050(3) 0.0429(13) Uani 1 1 d . . . . .
C2 C 0.42281(13) 0.8351(6) 0.3760(3) 0.0470(14) Uani 1 1 d . . . . .
C3 C 0.41291(15) 0.9008(8) 0.4222(4) 0.0610(17) Uani 1 1 d . . . . .
H3 H 0.400096 0.980288 0.409798 0.073 Uiso 1 1 calc R . . . .
C4 C 0.42146(16) 0.8521(8) 0.4876(4) 0.0623(18) Uani 1 1 d . . . . .
H4 H 0.414407 0.899039 0.519248 0.075 Uiso 1 1 calc R . . . .
C5 C 0.44010(13) 0.7361(6) 0.5071(3) 0.0480(14) Uani 1 1 d . . . . .
C6 C 0.45009(14) 0.6794(7) 0.5781(3) 0.0482(14) Uani 1 1 d . . . . .
H6 H 0.440973 0.584860 0.574989 0.058 Uiso 1 1 calc DR . . . .
C7 C 0.42821(14) 0.9177(7) 0.6745(3) 0.0559(16) Uani 1 1 d . . . . .
H7 H 0.429630 1.003673 0.696656 0.067 Uiso 1 1 calc R . . . .
C8 C 0.41158(14) 0.7206(7) 0.6387(3) 0.0503(15) Uani 1 1 d . . . . .
H8 H 0.400638 0.635752 0.628254 0.060 Uiso 1 1 calc R . . . .
C9 C 0.48478(13) 0.6635(6) 0.6121(3) 0.0456(13) Uani 1 1 d . . . . .
C10 C 0.50569(15) 0.7570(7) 0.6025(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.498018 0.832480 0.573172 0.078 Uiso 1 1 calc R . . . .
C11 C 0.53862(16) 0.7442(8) 0.6351(4) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.552799 0.809278 0.627834 0.078 Uiso 1 1 calc R . . . .
C12 C 0.54880(12) 0.6347(6) 0.6770(2) 0.0399(12) Uani 1 1 d . . . . .
C13 C 0.58320(12) 0.6090(5) 0.7110(2) 0.0354(11) Uani 1 1 d . . . . .
C14 C 0.64547(12) 0.0712(5) 0.8860(2) 0.0376(12) Uani 1 1 d . . . . .
C15 C 0.65326(11) 0.0131(5) 0.9554(2) 0.0326(10) Uani 1 1 d . . . . .
C16 C 0.66387(12) -0.1219(5) 0.9703(2) 0.0359(11) Uani 1 1 d . . . . .
H16 H 0.664367 -0.182201 0.935413 0.043 Uiso 1 1 calc R . . . .
C17 C 0.67370(12) -0.1685(5) 1.0356(2) 0.0363(11) Uani 1 1 d . . . . .
H17 H 0.681077 -0.260183 1.045421 0.044 Uiso 1 1 calc R . . . .
C18 C 0.67279(10) -0.0813(5) 1.0868(2) 0.0271(9) Uani 1 1 d . . . . .
C19 C 0.68735(10) -0.1200(5) 1.1597(2) 0.0277(9) Uani 1 1 d . . . . .
H19 H 0.687074 -0.034559 1.185808 0.033 Uiso 1 1 calc R . . . .
C20 C 0.64678(12) -0.4044(6) 1.1918(3) 0.0393(12) Uani 1 1 d . . . . .
H20 H 0.638201 -0.494620 1.184346 0.047 Uiso 1 1 calc R . . . .
C21 C 0.65868(10) -0.2084(5) 1.2331(2) 0.0286(10) Uani 1 1 d . . . . .
H21 H 0.661016 -0.127871 1.259699 0.034 Uiso 1 1 calc R . . . .
C22 C 0.72178(11) -0.1613(5) 1.1771(2) 0.0296(10) Uani 1 1 d . . . . .
C23 C 0.74078(11) -0.0808(5) 1.1534(3) 0.0387(12) Uani 1 1 d . . . . .
H23 H 0.732199 -0.002930 1.126517 0.046 Uiso 1 1 calc R . . . .
C24 C 0.77197(12) -0.1106(6) 1.1677(3) 0.0398(12) Uani 1 1 d . . . . .
H24 H 0.784576 -0.054324 1.150241 0.048 Uiso 1 1 calc R . . . .
C25 C 0.78488(11) -0.2229(5) 1.2075(2) 0.0331(10) Uani 1 1 d . . . . .
C26 C 0.81846(11) -0.2623(5) 1.2206(2) 0.0346(11) Uani 1 1 d . . . . .
C27 C 0.76627(13) -0.3004(7) 1.2327(3) 0.0500(15) Uani 1 1 d . . . . .
H27 H 0.775114 -0.375606 1.261310 0.060 Uiso 1 1 calc R . . . .
C28 C 0.73456(12) -0.2720(6) 1.2175(3) 0.0457(14) Uani 1 1 d . . . . .
H28 H 0.721919 -0.328364 1.234732 0.055 Uiso 1 1 calc R . . . .
C29 C 0.66100(11) 0.0504(5) 1.0721(2) 0.0361(11) Uani 1 1 d . . . . .
H29 H 0.659481 0.109032 1.106724 0.043 Uiso 1 1 calc R . . . .
C30 C 0.65135(12) 0.0967(5) 1.0065(3) 0.0401(12) Uani 1 1 d . . . . .
H30 H 0.643318 0.187481 0.996714 0.048 Uiso 1 1 calc R . . . .
C31 C 0.5598(6) 0.291(3) 0.8737(13) 0.106(5) Uani 0.347(9) 1 d D U P A 1
C31A C 0.5804(3) 0.3388(12) 0.9199(7) 0.069(3) Uani 0.653(9) 1 d D U P A 2
C32 C 0.5382(7) 0.197(4) 0.9531(16) 0.139(8) Uani 0.347(9) 1 d D U P A 1
H32A H 0.543179 0.120464 0.984665 0.209 Uiso 0.347(9) 1 d R . P A 1
H32B H 0.521949 0.169354 0.911945 0.209 Uiso 0.347(9) 1 d R . P A 1
H32C H 0.530839 0.275884 0.972835 0.209 Uiso 0.347(9) 1 d R . P A 1
C32A C 0.5890(4) 0.3154(16) 1.0425(8) 0.095(4) Uani 0.653(9) 1 d . U P A 2
H32D H 0.583923 0.385976 1.070279 0.143 Uiso 0.653(9) 1 calc GR . P A 2
H32E H 0.607206 0.262769 1.069484 0.143 Uiso 0.653(9) 1 calc GR . P A 2
H32F H 0.571230 0.253214 1.024765 0.143 Uiso 0.653(9) 1 calc GR . P A 2
C33 C 0.5330(7) 0.209(3) 0.8494(17) 0.110(7) Uani 0.347(9) 1 d D U P A 1
H33A H 0.525525 0.211502 0.800576 0.164 Uiso 0.347(9) 1 calc GR . P A 1
H33B H 0.516737 0.245346 0.865977 0.164 Uiso 0.347(9) 1 calc GR . P A 1
H33C H 0.537966 0.114438 0.864809 0.164 Uiso 0.347(9) 1 calc GR . P A 1
C33A C 0.5543(4) 0.2388(19) 0.8992(10) 0.111(5) Uani 0.653(9) 1 d D U P A 2
H33D H 0.536199 0.277421 0.908294 0.167 Uiso 0.653(9) 1 calc GR . P A 2
H33E H 0.560636 0.152890 0.924249 0.167 Uiso 0.653(9) 1 calc GR . P A 2
H33F H 0.548899 0.220080 0.851397 0.167 Uiso 0.653(9) 1 calc GR . P A 2
C34 C 0.52735(14) 0.5432(8) 0.6884(3) 0.0569(16) Uani 1 1 d . . . . .
H34 H 0.534757 0.469803 0.719142 0.068 Uiso 1 1 calc R . . . .
C35 C 0.49586(15) 0.5564(7) 0.6563(3) 0.0539(15) Uani 1 1 d . . . . .
H35 H 0.481771 0.492105 0.664524 0.065 Uiso 1 1 calc R . . . .
C36 C 0.44941(17) 0.6675(7) 0.4600(4) 0.0637(19) Uani 1 1 d . . . . .
H36 H 0.461771 0.586649 0.472141 0.076 Uiso 1 1 calc R . . . .
C37 C 0.44077(15) 0.7161(8) 0.3947(3) 0.0603(18) Uani 1 1 d . . . . .
H37 H 0.447194 0.667699 0.362528 0.072 Uiso 1 1 calc R . . . .
C38 C 0.5819(7) 0.349(3) 0.9725(19) 0.110(7) Uani 0.347(9) 1 d D U P A 1
H38A H 0.588598 0.405865 0.941546 0.165 Uiso 0.347(9) 1 calc GR . P A 1
H38B H 0.600163 0.317017 1.008699 0.165 Uiso 0.347(9) 1 calc GR . P A 1
H38C H 0.568590 0.404238 0.991071 0.165 Uiso 0.347(9) 1 calc DGR . P A 1
C38A C 0.6220(3) 0.4827(13) 1.0040(7) 0.082(3) Uani 0.653(9) 1 d D U P A 2
H38D H 0.640997 0.437450 1.032425 0.123 Uiso 0.653(9) 1 calc GR . P A 2
H38E H 0.616807 0.559734 1.028316 0.123 Uiso 0.653(9) 1 calc GR . P A 2
H38F H 0.625365 0.517391 0.963587 0.123 Uiso 0.653(9) 1 calc GR . P A 2
O11 O 0.7001(3) -0.5447(12) 0.9864(6) 0.168(3) Uani 1 1 d . U . . .
N8 N 0.7448(3) -0.5850(11) 1.0597(6) 0.123(3) Uani 1 1 d . U . . .
C39 C 0.7140(7) -0.575(3) 1.0488(16) 0.138(5) Uani 0.526(11) 1 d . U P B 1
C39A C 0.7282(8) -0.511(3) 1.0227(16) 0.131(5) Uani 0.474(11) 1 d . U P B 2
C40 C 0.7682(6) -0.607(3) 1.1252(11) 0.123(6) Uani 0.526(11) 1 d D U P B 1
H40A H 0.757801 -0.629223 1.157658 0.185 Uiso 0.526(11) 1 calc GR . P B 1
H40B H 0.780668 -0.523275 1.139108 0.185 Uiso 0.526(11) 1 calc GR . P B 1
H40C H 0.781832 -0.683625 1.122565 0.185 Uiso 0.526(11) 1 calc GR . P B 1
C40A C 0.7742(6) -0.563(3) 1.1076(15) 0.118(6) Uani 0.474(11) 1 d D U P B 2
H40D H 0.783518 -0.479482 1.096292 0.178 Uiso 0.474(11) 1 calc GR . P B 2
H40E H 0.787694 -0.642079 1.108399 0.178 Uiso 0.474(11) 1 calc GR . P B 2
H40F H 0.771873 -0.551762 1.151614 0.178 Uiso 0.474(11) 1 calc GR . P B 2
C41 C 0.7624(7) -0.554(3) 1.0110(12) 0.160(7) Uani 0.526(11) 1 d D U P B 1
H41A H 0.773796 -0.467416 1.023467 0.240 Uiso 0.526(11) 1 calc GR . P B 1
H41B H 0.747540 -0.546951 0.965717 0.240 Uiso 0.526(11) 1 calc GR . P B 1
H41C H 0.777148 -0.629126 1.012803 0.240 Uiso 0.526(11) 1 calc GR . P B 1
C41A C 0.7318(6) -0.727(3) 1.0682(15) 0.137(7) Uani 0.474(11) 1 d D U P B 2
H41D H 0.747417 -0.798169 1.070045 0.205 Uiso 0.474(11) 1 calc GR . P B 2
H41E H 0.712894 -0.745699 1.030307 0.205 Uiso 0.474(11) 1 calc GR . P B 2
H41F H 0.726704 -0.729055 1.109604 0.205 Uiso 0.474(11) 1 calc GR . P B 2
C42 C 0.7063(6) -0.617(3) 1.1101(13) 0.137(6) Uani 0.526(11) 1 d . U P B 1
H42A H 0.714754 -0.548020 1.145227 0.205 Uiso 0.526(11) 1 calc GR . P B 1
H42B H 0.715609 -0.706821 1.125649 0.205 Uiso 0.526(11) 1 calc GR . P B 1
H42C H 0.683670 -0.622124 1.099124 0.205 Uiso 0.526(11) 1 calc GR . P B 1
C42A C 0.7422(7) -0.384(3) 1.0121(15) 0.130(6) Uani 0.474(11) 1 d . U P B 2
H42D H 0.751708 -0.397061 0.977262 0.196 Uiso 0.474(11) 1 calc GR . P B 2
H42E H 0.758249 -0.355793 1.053612 0.196 Uiso 0.474(11) 1 calc GR . P B 2
H42F H 0.726177 -0.312098 0.998170 0.196 Uiso 0.474(11) 1 calc GR . P B 2


_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
Mn1 O1 2.072(4) . ?
Mn1 O5 2.167(4) 5_666 ?
Mn1 O6 2.267(4) 3_464 ?
Mn1 O7 2.267(3) 3_464 ?
Mn1 O10 2.150(4) 5_676 ?
Mn1 N3 2.209(5) 6_575 ?
Mn2 O2 2.199(4) 5_666 ?
Mn2 O3 2.110(4) . ?
Mn2 O4 2.100(4) . ?
Mn2 O8 2.210(15) . ?
Mn2 O8A 2.250(7) . ?
Mn2 O9 2.229(4) . ?
Mn2 N6 2.254(4) 6 ?
O1 C1 1.248(7) . ?
O2 C1 1.243(7) . ?
O3 C13 1.231(6) . ?
O4 C14 1.247(7) . ?
O5 C14 1.259(6) . ?
O6 C26 1.260(6) . ?
O7 C26 1.260(6) . ?
O8 C31 1.180(16) . ?
O8A C31A 1.194(14) . ?
O9 H9A 0.8574 . ?
O9 H9B 0.8463 . ?
O10 C13 1.258(7) . ?
N1 N2 1.339(8) . ?
N1 C6 1.480(8) . ?
N1 C8 1.359(8) . ?
N2 C7 1.268(8) . ?
N3 C7 1.371(8) . ?
N3 C8 1.319(8) . ?
N4 N5 1.349(5) . ?
N4 C19 1.476(6) . ?
N4 C21 1.330(6) . ?
N5 C20 1.319(7) . ?
N6 C20 1.339(7) . ?
N6 C21 1.335(6) . ?
N7 C31 1.423(18) . ?
N7 C32 1.403(18) . ?
N7 C38 1.396(18) . ?
N7A C31A 1.413(17) . ?
N7A C32A 1.505(19) . ?
N7A C38A 1.463(13) . ?
C1 C2 1.498(8) . ?
C2 C3 1.365(9) . ?
C2 C37 1.395(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(9) . ?
C5 C6 1.527(8) . ?
C5 C36 1.379(9) . ?
C6 H6 1.0000 . ?
C6 C9 1.510(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.377(8) . ?
C9 C35 1.380(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.432(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(8) . ?
C12 C13 1.511(7) . ?
C12 C34 1.398(9) . ?
C14 C15 1.507(7) . ?
C15 C16 1.396(7) . ?
C15 C30 1.381(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 C19 1.517(6) . ?
C18 C29 1.381(7) . ?
C19 H19 1.0000 . ?
C19 C22 1.537(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.376(7) . ?
C22 C28 1.378(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(7) . ?
C25 C26 1.507(6) . ?
C25 C27 1.365(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9500 . ?
C31 C33 1.404(19) . ?
C31A C33A 1.483(15) . ?
C32 H32A 0.9799 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9802 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.395(9) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
O11 C39 1.30(3) . ?
O11 C39A 1.30(3) . ?
N8 C39 1.34(3) . ?
N8 C39A 1.15(3) . ?
N8 C40 1.46(2) . ?
N8 C40A 1.40(3) . ?
N8 C41 1.53(2) . ?
N8 C41A 1.54(3) . ?
C39 C42 1.51(4) . ?
C39A C42A 1.44(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O5 92.17(16) . 5_666 ?
O1 Mn1 O6 99.08(17) . 3_464 ?
O1 Mn1 O7 157.21(17) . 3_464 ?
O1 Mn1 O10 91.85(17) . 5_676 ?
O1 Mn1 N3 96.2(2) . 6_575 ?
O5 Mn1 O6 84.13(15) 5_666 3_464 ?
O5 Mn1 O7 87.04(14) 5_666 3_464 ?
O5 Mn1 N3 87.97(16) 5_666 6_575 ?
O7 Mn1 O6 58.17(13) 3_464 3_464 ?
O10 Mn1 O5 175.76(15) 5_676 5_666 ?
O10 Mn1 O6 96.57(15) 5_676 3_464 ?
O10 Mn1 O7 89.78(15) 5_676 3_464 ?
O10 Mn1 N3 90.25(16) 5_676 6_575 ?
N3 Mn1 O6 163.03(16) 6_575 3_464 ?
N3 Mn1 O7 106.52(16) 6_575 3_464 ?
O2 Mn2 O8 80.8(5) 5_666 . ?
O2 Mn2 O8A 101.7(2) 5_666 . ?
O2 Mn2 O9 175.71(17) 5_666 . ?
O2 Mn2 N6 87.20(16) 5_666 6 ?
O3 Mn2 O2 91.40(17) . 5_666 ?
O3 Mn2 O8 81.9(4) . . ?
O3 Mn2 O8A 86.1(2) . . ?
O3 Mn2 O9 89.36(16) . . ?
O3 Mn2 N6 90.07(16) . 6 ?
O4 Mn2 O2 94.46(17) . 5_666 ?
O4 Mn2 O3 168.82(18) . . ?
O4 Mn2 O8 89.6(4) . . ?
O4 Mn2 O8A 83.4(2) . . ?
O4 Mn2 O9 85.50(16) . . ?
O4 Mn2 N6 99.70(18) . 6 ?
O8 Mn2 O9 103.5(5) . . ?
O8 Mn2 N6 165.4(5) . 6 ?
O8A Mn2 N6 170.4(2) . 6 ?
O9 Mn2 O8A 82.5(2) . . ?
O9 Mn2 N6 88.58(16) . 6 ?
C1 O1 Mn1 152.5(4) . . ?
C1 O2 Mn2 128.3(4) . 5_666 ?
C13 O3 Mn2 163.1(4) . . ?
C14 O4 Mn2 143.7(4) . . ?
C14 O5 Mn1 136.4(3) . 5_666 ?
C26 O6 Mn1 89.8(3) . 3_536 ?
C26 O7 Mn1 89.8(3) . 3_536 ?
C31 O8 Mn2 146(2) . . ?
C31A O8A Mn2 139.8(8) . . ?
Mn2 O9 H9A 117.9 . . ?
Mn2 O9 H9B 134.5 . . ?
H9A O9 H9B 90.6 . . ?
C13 O10 Mn1 123.5(3) . 5_676 ?
N2 N1 C6 122.2(5) . . ?
N2 N1 C8 112.6(5) . . ?
C8 N1 C6 125.2(6) . . ?
C7 N2 N1 101.1(6) . . ?
C7 N3 Mn1 122.6(4) . 6_576 ?
C8 N3 Mn1 134.3(4) . 6_576 ?
C8 N3 C7 103.0(5) . . ?
N5 N4 C19 124.4(4) . . ?
C21 N4 N5 110.7(4) . . ?
C21 N4 C19 124.9(4) . . ?
C20 N5 N4 101.8(4) . . ?
C20 N6 Mn2 131.5(3) . 6_556 ?
C21 N6 Mn2 124.2(3) . 6_556 ?
C21 N6 C20 102.8(4) . . ?
C32 N7 C31 115.7(19) . . ?
C38 N7 C31 95(3) . . ?
C38 N7 C32 118(2) . . ?
C31A N7A C32A 118.8(11) . . ?
C31A N7A C38A 124.7(11) . . ?
C38A N7A C32A 116.2(11) . . ?
O1 C1 C2 115.1(6) . . ?
O2 C1 O1 125.9(6) . . ?
O2 C1 C2 119.0(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C37 118.9(6) . . ?
C37 C2 C1 119.9(6) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 122.8(6) . . ?
C36 C5 C4 118.5(6) . . ?
C36 C5 C6 118.7(5) . . ?
N1 C6 C5 110.3(5) . . ?
N1 C6 H6 106.4 . . ?
N1 C6 C9 111.0(5) . . ?
C5 C6 H6 106.4 . . ?
C9 C6 C5 115.7(5) . . ?
C9 C6 H6 106.4 . . ?
N2 C7 N3 116.9(7) . . ?
N2 C7 H7 121.6 . . ?
N3 C7 H7 121.6 . . ?
N1 C8 H8 126.7 . . ?
N3 C8 N1 106.5(6) . . ?
N3 C8 H8 126.7 . . ?
C10 C9 C6 121.6(5) . . ?
C10 C9 C35 118.9(6) . . ?
C35 C9 C6 119.5(5) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.3(7) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 C13 121.1(6) . . ?
C11 C12 C34 120.1(6) . . ?
C34 C12 C13 118.8(5) . . ?
O3 C13 O10 125.8(5) . . ?
O3 C13 C12 115.8(5) . . ?
O10 C13 C12 118.4(5) . . ?
O4 C14 O5 125.3(5) . . ?
O4 C14 C15 116.2(5) . . ?
O5 C14 C15 118.4(5) . . ?
C16 C15 C14 121.7(5) . . ?
C30 C15 C14 119.5(5) . . ?
C30 C15 C16 118.7(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 122.2(4) . . ?
C29 C18 C17 119.8(4) . . ?
C29 C18 C19 117.8(4) . . ?
N4 C19 C18 113.7(4) . . ?
N4 C19 H19 106.3 . . ?
N4 C19 C22 111.6(4) . . ?
C18 C19 H19 106.3 . . ?
C18 C19 C22 112.2(4) . . ?
C22 C19 H19 106.3 . . ?
N5 C20 N6 115.4(5) . . ?
N5 C20 H20 122.3 . . ?
N6 C20 H20 122.3 . . ?
N4 C21 N6 109.2(4) . . ?
N4 C21 H21 125.4 . . ?
N6 C21 H21 125.4 . . ?
C23 C22 C19 118.4(4) . . ?
C23 C22 C28 118.9(4) . . ?
C28 C22 C19 122.7(4) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.8(5) . . ?
C27 C25 C24 118.7(5) . . ?
C27 C25 C26 120.5(4) . . ?
O6 C26 O7 122.0(4) . . ?
O6 C26 C25 119.3(4) . . ?
O7 C26 C25 118.7(4) . . ?
C25 C27 H27 119.2 . . ?
C25 C27 C28 121.6(5) . . ?
C28 C27 H27 119.2 . . ?
C22 C28 C27 119.4(5) . . ?
C22 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C18 C29 H29 120.1 . . ?
C18 C29 C30 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C15 C30 C29 121.1(5) . . ?
C15 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O8 C31 N7 138(3) . . ?
O8 C31 C33 130(3) . . ?
C33 C31 N7 89(2) . . ?
O8A C31A N7A 117.7(11) . . ?
O8A C31A C33A 115.8(13) . . ?
N7A C31A C33A 126.4(13) . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7A C32A H32D 109.5 . . ?
N7A C32A H32E 109.5 . . ?
N7A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C12 C34 H34 119.1 . . ?
C35 C34 C12 121.8(6) . . ?
C35 C34 H34 119.1 . . ?
C9 C35 H35 120.2 . . ?
C34 C35 C9 119.7(6) . . ?
C34 C35 H35 120.2 . . ?
C5 C36 H36 119.8 . . ?
C5 C36 C37 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C2 C37 C36 120.6(6) . . ?
C2 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N7 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
N7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7A C38A H38D 109.5 . . ?
N7A C38A H38E 109.5 . . ?
N7A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C39 N8 C40 124(2) . . ?
C39 N8 C41 128(2) . . ?
C39A N8 C40A 131(2) . . ?
C39A N8 C41A 117(2) . . ?
C40 N8 C41 107.0(15) . . ?
C40A N8 C41A 111.3(17) . . ?
O11 C39 N8 109(2) . . ?
O11 C39 C42 140(3) . . ?
N8 C39 C42 111(2) . . ?
O11 C39A C42A 122(3) . . ?
N8 C39A O11 123(3) . . ?
N8 C39A C42A 115(3) . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C40A H40D 109.5 . . ?
N8 C40A H40E 109.5 . . ?
N8 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N8 C41 H41A 109.5 . . ?
N8 C41 H41B 109.5 . . ?
N8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C41A H41D 109.5 . . ?
N8 C41A H41E 109.5 . . ?
N8 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 10.5(13) . . . . ?
Mn1 O1 C1 C2 -169.3(7) . . . . ?
Mn1 O5 C14 O4 -92.2(7) 5_666 . . . ?
Mn1 O5 C14 C15 91.5(6) 5_666 . . . ?
Mn1 O6 C26 O7 -4.6(5) 3_536 . . . ?
Mn1 O6 C26 C25 172.5(4) 3_536 . . . ?
Mn1 O7 C26 O6 4.6(5) 3_536 . . . ?
Mn1 O7 C26 C25 -172.5(4) 3_536 . . . ?
Mn1 O10 C13 O3 -77.9(6) 5_676 . . . ?
Mn1 O10 C13 C12 102.0(5) 5_676 . . . ?
Mn1 N3 C7 N2 175.5(5) 6_576 . . . ?
Mn1 N3 C8 N1 -175.6(4) 6_576 . . . ?
Mn2 O2 C1 O1 -83.5(7) 5_666 . . . ?
Mn2 O2 C1 C2 96.3(5) 5_666 . . . ?
Mn2 O3 C13 O10 -22.4(17) . . . . ?
Mn2 O3 C13 C12 157.7(11) . . . . ?
Mn2 O4 C14 O5 15.3(11) . . . . ?
Mn2 O4 C14 C15 -168.4(5) . . . . ?
Mn2 O8 C31 N7 63(6) . . . . ?
Mn2 O8 C31 C33 -92(5) . . . . ?
Mn2 O8A C31A N7A 106.0(13) . . . . ?
Mn2 O8A C31A C33A -77.5(17) . . . . ?
Mn2 N6 C20 N5 166.8(4) 6_556 . . . ?
Mn2 N6 C21 N4 -168.0(3) 6_556 . . . ?
O1 C1 C2 C3 11.5(8) . . . . ?
O1 C1 C2 C37 -173.2(6) . . . . ?
O2 C1 C2 C3 -168.3(6) . . . . ?
O2 C1 C2 C37 7.0(9) . . . . ?
O4 C14 C15 C16 177.6(5) . . . . ?
O4 C14 C15 C30 -5.6(7) . . . . ?
O5 C14 C15 C16 -5.8(7) . . . . ?
O5 C14 C15 C30 171.0(5) . . . . ?
N1 N2 C7 N3 1.1(8) . . . . ?
N1 C6 C9 C10 -90.1(8) . . . . ?
N1 C6 C9 C35 86.9(7) . . . . ?
N2 N1 C6 C5 -76.2(7) . . . . ?
N2 N1 C6 C9 53.4(8) . . . . ?
N2 N1 C8 N3 0.8(7) . . . . ?
N4 N5 C20 N6 -0.6(6) . . . . ?
N4 C19 C22 C23 173.7(4) . . . . ?
N4 C19 C22 C28 -8.9(7) . . . . ?
N5 N4 C19 C18 57.4(6) . . . . ?
N5 N4 C19 C22 -70.7(5) . . . . ?
N5 N4 C21 N6 0.2(5) . . . . ?
C1 C2 C3 C4 177.4(6) . . . . ?
C1 C2 C37 C36 -177.6(6) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C2 C37 C36 -2.2(11) . . . . ?
C3 C4 C5 C6 179.8(6) . . . . ?
C3 C4 C5 C36 -1.6(10) . . . . ?
C4 C5 C6 N1 2.5(8) . . . . ?
C4 C5 C6 C9 -124.5(7) . . . . ?
C4 C5 C36 C37 1.5(11) . . . . ?
C5 C6 C9 C10 36.6(9) . . . . ?
C5 C6 C9 C35 -146.4(6) . . . . ?
C5 C36 C37 C2 0.4(12) . . . . ?
C6 N1 N2 C7 179.5(6) . . . . ?
C6 N1 C8 N3 -179.9(5) . . . . ?
C6 C5 C36 C37 -179.9(6) . . . . ?
C6 C9 C10 C11 179.1(7) . . . . ?
C6 C9 C35 C34 -178.7(6) . . . . ?
C7 N3 C8 N1 -0.1(6) . . . . ?
C8 N1 N2 C7 -1.2(7) . . . . ?
C8 N1 C6 C5 104.6(6) . . . . ?
C8 N1 C6 C9 -125.8(6) . . . . ?
C8 N3 C7 N2 -0.7(8) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C10 C9 C35 C34 -1.6(10) . . . . ?
C10 C11 C12 C13 177.1(6) . . . . ?
C10 C11 C12 C34 -2.1(10) . . . . ?
C11 C12 C13 O3 179.7(6) . . . . ?
C11 C12 C13 O10 -0.2(8) . . . . ?
C11 C12 C34 C35 2.7(10) . . . . ?
C12 C34 C35 C9 -0.8(10) . . . . ?
C13 C12 C34 C35 -176.5(6) . . . . ?
C14 C15 C16 C17 173.8(5) . . . . ?
C14 C15 C30 C29 -174.2(5) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C15 C30 C29 2.7(8) . . . . ?
C16 C17 C18 C19 -171.3(5) . . . . ?
C16 C17 C18 C29 2.3(8) . . . . ?
C17 C18 C19 N4 -73.8(6) . . . . ?
C17 C18 C19 C22 53.9(6) . . . . ?
C17 C18 C29 C30 -2.7(8) . . . . ?
C18 C19 C22 C23 44.9(6) . . . . ?
C18 C19 C22 C28 -137.7(5) . . . . ?
C18 C29 C30 C15 0.2(8) . . . . ?
C19 N4 N5 C20 179.6(4) . . . . ?
C19 N4 C21 N6 -179.1(4) . . . . ?
C19 C18 C29 C30 171.2(5) . . . . ?
C19 C22 C23 C24 179.2(5) . . . . ?
C19 C22 C28 C27 -178.0(5) . . . . ?
C20 N6 C21 N4 -0.5(5) . . . . ?
C21 N4 N5 C20 0.2(5) . . . . ?
C21 N4 C19 C18 -123.4(5) . . . . ?
C21 N4 C19 C22 108.6(5) . . . . ?
C21 N6 C20 N5 0.7(6) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C23 C22 C28 C27 -0.6(9) . . . . ?
C23 C24 C25 C26 176.5(5) . . . . ?
C23 C24 C25 C27 -1.0(9) . . . . ?
C24 C25 C26 O6 172.3(5) . . . . ?
C24 C25 C26 O7 -10.5(8) . . . . ?
C24 C25 C27 C28 2.1(10) . . . . ?
C25 C27 C28 C22 -1.3(10) . . . . ?
C26 C25 C27 C28 -175.4(6) . . . . ?
C27 C25 C26 O6 -10.3(8) . . . . ?
C27 C25 C26 O7 167.0(6) . . . . ?
C28 C22 C23 C24 1.7(8) . . . . ?
C29 C18 C19 N4 112.4(5) . . . . ?
C29 C18 C19 C22 -119.9(5) . . . . ?
C30 C15 C16 C17 -3.1(8) . . . . ?
C32 N7 C31 O8 168(4) . . . . ?
C32 N7 C31 C33 -30(3) . . . . ?
C32A N7A C31A O8A -177.1(11) . . . . ?
C32A N7A C31A C33A 7(2) . . . . ?
C34 C12 C13 O3 -1.1(7) . . . . ?
C34 C12 C13 O10 179.0(5) . . . . ?
C35 C9 C10 C11 2.1(11) . . . . ?
C36 C5 C6 N1 -176.0(6) . . . . ?
C36 C5 C6 C9 56.9(8) . . . . ?
C37 C2 C3 C4 2.0(10) . . . . ?
C38 N7 C31 O8 44(5) . . . . ?
C38 N7 C31 C33 -154(3) . . . . ?
C38A N7A C31A O8A -3.9(18) . . . . ?
C38A N7A C31A C33A -179.9(14) . . . . ?
C40 N8 C39 O11 175(2) . . . . ?
C40 N8 C39 C42 -11(3) . . . . ?
C40A N8 C39A O11 -172(2) . . . . ?
C40A N8 C39A C42A 17(4) . . . . ?
C41 N8 C39 O11 5(4) . . . . ?
C41 N8 C39 C42 179(2) . . . . ?
C41A N8 C39A O11 -3(4) . . . . ?
C41A N8 C39A C42A -175(2) . . . . ?

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

data_mo_1031_11_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1908890'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;North University of China
China
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2017-11-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C792 H576 N144 Ni36 O162)'
_chemical_formula_sum            'C44 H32 N8 Ni2 O9'
_chemical_formula_weight         934.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   33.1406(9)
_cell_length_b                   33.1406(9)
_cell_length_c                   37.1579(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     35343(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0627 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.9157. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8639
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60742
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5311
_reflns_number_total             7176
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+55.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 N2A, N2, C7A, C7, N3, C8, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C18A)=Sof(H18A)=Sof(C21A)=Sof(H21A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(1)
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
 Fixed Sof: H1A(0.5) H1B(0.5) O5(0.5) N2(0.5) C7(0.5) H7(0.5) C14(0.5)
 H14(0.5) C15(0.5) H15(0.5) C7A(0.5) H7A(0.5) N2A(0.5) C15A(0.5) H15A(0.5)
 C14A(0.5) H14A(0.5) O5A(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C6(H6)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C18A(H18A),
 C21A(H21A), C19A(H19A), C20A(H20A), C7A(H7A), C15A(H15A), C14A(H14A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55177(2) 0.68152(2) 0.46211(2) 0.02030(12) Uani 1 1 d . . . . .
O1W O 0.51109(8) 0.666667 0.416667 0.0244(6) Uani 1 2 d S T P A .
H1A H 0.483392 0.642890 0.422220 0.037 Uiso 0.5 1 d R . . . .
H1B H 0.508122 0.689090 0.413760 0.037 Uiso 0.5 1 d R . . . .
O2 O 0.55348(6) 0.62117(6) 0.45884(5) 0.0249(4) Uani 1 1 d . . . A 3
O1 O 0.55738(7) 0.61152(7) 0.39933(5) 0.0297(5) Uani 1 1 d . . . B 3
O4 O 0.80631(7) 0.54545(7) 0.52864(5) 0.0316(5) Uani 1 1 d . . . C 3
O3 O 0.7626(4) 0.4950(3) 0.5754(3) 0.039(2) Uani 0.5 1 d . . . C 1
N1 N 0.56309(8) 0.40960(8) 0.47294(6) 0.0293(6) Uani 1 1 d . U . . .
N2 N 0.5729(4) 0.3732(5) 0.4743(3) 0.059(4) Uani 0.5 1 d . U . D 1
N3 N 0.50733(8) 0.35577(8) 0.50493(6) 0.0264(5) Uani 1 1 d . U . D 4
N4 N 0.59344(8) 0.69950(8) 0.50701(6) 0.0270(6) Uani 1 1 d . . . E 4
C22 C 0.65164(11) 0.72775(12) 0.56752(8) 0.0355(8) Uani 1 1 d . . . . .
C1 C 0.55808(9) 0.60121(9) 0.43164(7) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.56632(9) 0.56113(10) 0.43915(7) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.57055(12) 0.53590(11) 0.41127(8) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.567126 0.543218 0.387147 0.045 Uiso 1 1 calc R . . . .
C4 C 0.57973(12) 0.50005(11) 0.41791(8) 0.0356(8) Uani 1 1 d . . . . .
H4 H 0.581721 0.482578 0.398423 0.043 Uiso 1 1 calc R . . . .
C5 C 0.58592(9) 0.48975(10) 0.45249(7) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.60088(10) 0.45386(10) 0.45865(7) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.609502 0.446853 0.434612 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5376(5) 0.3406(6) 0.4929(3) 0.050(4) Uani 0.5 1 d . U . D 1
H7 H 0.533413 0.310504 0.497641 0.060 Uiso 0.5 1 calc R . . D 1
C8 C 0.52867(10) 0.39979(10) 0.49564(7) 0.0259(6) Uani 1 1 d . U . . .
H8 H 0.520489 0.421795 0.504110 0.031 Uiso 1 1 calc R . . D .
C9 C 0.64366(10) 0.47146(10) 0.48252(7) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.68562(11) 0.50484(12) 0.46949(9) 0.0434(9) Uani 1 1 d . . . . .
H10 H 0.687239 0.516709 0.445933 0.052 Uiso 1 1 calc R . . . .
C11 C 0.72621(11) 0.52202(12) 0.48981(9) 0.0410(8) Uani 1 1 d . . . . .
H11 H 0.754886 0.545698 0.480143 0.049 Uiso 1 1 calc R . . . .
C12 C 0.72516(11) 0.50520(13) 0.52339(8) 0.0395(8) Uani 1 1 d . . . . .
C13 C 0.76804(11) 0.51932(13) 0.54472(8) 0.0414(8) Uani 1 1 d . . . . .
C14 C 0.6831(4) 0.4603(3) 0.5330(3) 0.037(2) Uani 0.5 1 d . . . F 1
H14 H 0.683399 0.442094 0.552657 0.045 Uiso 0.5 1 calc R . . F 1
C15 C 0.6419(4) 0.4455(4) 0.5117(3) 0.033(2) Uani 0.5 1 d . . . F 1
H15 H 0.613808 0.417906 0.517754 0.040 Uiso 0.5 1 calc R . . F 1
C16 C 0.58213(13) 0.51509(12) 0.48032(8) 0.0414(9) Uani 1 1 d . . . . .
H16 H 0.586547 0.508497 0.504414 0.050 Uiso 1 1 calc R . . . .
C17 C 0.57202(12) 0.54985(12) 0.47352(8) 0.0403(8) Uani 1 1 d . . . . .
H17 H 0.568905 0.566473 0.493140 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5951(2) 0.6689(2) 0.52891(13) 0.0378(15) Uani 0.582(4) 1 d . . . E 1
H18 H 0.576004 0.636633 0.523682 0.045 Uiso 0.582(4) 1 calc R . . E 1
C19 C 0.6231(2) 0.6815(2) 0.55879(14) 0.0447(17) Uani 0.582(4) 1 d . . . E 1
H19 H 0.622844 0.658020 0.573662 0.054 Uiso 0.582(4) 1 calc R . . E 1
C20 C 0.6514(2) 0.7610(2) 0.54376(14) 0.0438(16) Uani 0.582(4) 1 d . . . E 1
H20 H 0.670775 0.793353 0.548231 0.053 Uiso 0.582(4) 1 calc R . . E 1
C21 C 0.62234(18) 0.74544(19) 0.51361(13) 0.0347(14) Uani 0.582(4) 1 d . . . E
1
H21 H 0.622849 0.767731 0.497261 0.042 Uiso 0.582(4) 1 calc R . . E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni1 3.4830(6) 12_565 ?
Ni1 O1W 2.0608(14) . ?
Ni1 O2 2.0327(18) . ?
Ni1 O1 2.0589(19) 12_565 ?
Ni1 O4 2.0512(19) 20_566 ?
Ni1 N3 2.108(2) 19_666 ?
Ni1 N4 2.055(2) . ?
O1W H1A 0.8848 . ?
O1W H1A 0.8848 12_565 ?
O1W H1B 0.8042 12_565 ?
O1W H1B 0.8042 . ?
O2 C1 1.258(3) . ?
O1 C1 1.252(3) . ?
O4 C13 1.272(4) . ?
O3 C13 1.356(12) . ?
N1 N2 1.397(13) . ?
N1 C6 1.471(4) . ?
N1 C8 1.322(3) . ?
N2 C7 1.324(19) . ?
N3 C7 1.403(16) . ?
N3 C8 1.310(4) . ?
N4 C18 1.324(6) . ?
N4 C21 1.355(6) . ?
C22 C22 1.458(6) 17_655 ?
C22 C19 1.379(7) . ?
C22 C20 1.414(6) . ?
C1 C2 1.510(4) . ?
C2 C3 1.382(4) . ?
C2 C17 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(4) . ?
C5 C6 1.518(4) . ?
C5 C16 1.377(4) . ?
C6 H6 1.0000 . ?
C6 C9 1.520(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.361(4) . ?
C9 C15 1.368(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(4) . ?
C12 C13 1.484(4) . ?
C12 C14 1.488(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.435(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.372(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.398(7) . ?
C21 H21 0.9500 . ?

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
O1W Ni1 Ni1 32.32(6) . 12_565 ?
O1W Ni1 N3 91.78(8) . 19_666 ?
O2 Ni1 O1W 93.02(6) . . ?
O1 Ni1 O1W 92.88(7) 12_565 . ?
O4 Ni1 O1W 90.04(7) 20_566 . ?
N3 Ni1 Ni1 116.05(6) 19_666 12_565 ?
N4 Ni1 Ni1 148.07(6) . 12_565 ?
N4 Ni1 O1W 177.39(7) . . ?
N4 Ni1 O1 85.76(8) . 12_565 ?
N4 Ni1 N3 89.48(9) . 19_666 ?
Ni1 O1W Ni1 115.36(12) . 12_565 ?
Ni1 O1W H1A 110.4 12_565 . ?
Ni1 O1W H1A 110.37(3) . 12_565 ?
Ni1 O1W H1A 106.57(3) 12_565 12_565 ?
Ni1 O1W H1A 106.6 . . ?
Ni1 O1W H1B 104.9 . . ?
Ni1 O1W H1B 111.6 12_565 . ?
Ni1 O1W H1B 111.58(3) . 12_565 ?
Ni1 O1W H1B 104.91(3) 12_565 12_565 ?
H1A O1W H1A 107.4 . 12_565 ?
H1A O1W H1B 107.6 12_565 12_565 ?
H1A O1W H1B 107.6 . . ?
H1A O1W H1B 5.9 . 12_565 ?
H1B O1W H1A 5.9 . 12_565 ?
H1B O1W H1B 108.5 . 12_565 ?
C1 O2 Ni1 129.47(17) . . ?
C1 O1 Ni1 136.10(18) . 12_565 ?
C13 O4 Ni1 128.19(19) . 21_656 ?
N2 N1 C6 115.1(6) . . ?
C8 N1 N2 108.0(6) . . ?
C8 N1 C6 132.5(2) . . ?
C7 N2 N1 103.5(11) . . ?
C7 N3 Ni1 126.6(7) . 19_666 ?
C8 N3 Ni1 129.23(19) . 19_666 ?
C8 N3 C7 103.4(7) . . ?
C18 N4 Ni1 123.8(3) . . ?
C18 N4 C21 118.3(4) . . ?
C21 N4 Ni1 117.9(3) . . ?
C19 C22 C22 122.7(3) . 17_655 ?
C19 C22 C20 116.8(4) . . ?
C20 C22 C22 120.4(3) . 17_655 ?
O2 C1 C2 115.9(2) . . ?
O1 C1 O2 127.1(3) . . ?
O1 C1 C2 117.0(2) . . ?
C3 C2 C1 120.8(2) . . ?
C17 C2 C1 121.5(2) . . ?
C17 C2 C3 117.7(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C16 118.8(3) . . ?
C16 C5 C6 122.0(2) . . ?
N1 C6 C5 112.8(2) . . ?
N1 C6 H6 106.9 . . ?
N1 C6 C9 109.7(2) . . ?
C5 C6 H6 106.9 . . ?
C5 C6 C9 113.3(2) . . ?
C9 C6 H6 106.9 . . ?
N2 C7 N3 111.7(13) . . ?
N2 C7 H7 124.2 . . ?
N3 C7 H7 124.2 . . ?
N1 C8 H8 124.4 . . ?
N3 C8 N1 111.2(3) . . ?
N3 C8 H8 124.4 . . ?
C10 C9 C6 118.8(2) . . ?
C10 C9 C15 119.9(6) . . ?
C15 C9 C6 118.9(5) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 122.5(3) . . ?
C11 C12 C14 116.7(5) . . ?
C13 C12 C14 117.3(5) . . ?
O4 C13 C12 115.8(3) . . ?
O3 C13 C12 116.2(6) . . ?
C12 C14 H14 121.2 . . ?
C15 C14 C12 117.7(8) . . ?
C15 C14 H14 121.2 . . ?
C9 C15 C14 119.3(9) . . ?
C9 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C5 C16 H16 119.7 . . ?
C17 C16 C5 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C2 C17 C16 121.7(3) . . ?
C2 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N4 C18 H18 118.5 . . ?
N4 C18 C19 123.0(5) . . ?
C19 C18 H18 118.5 . . ?
C22 C19 H19 119.6 . . ?
C18 C19 C22 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C22 C20 H20 120.5 . . ?
C21 C20 C22 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
N4 C21 C20 121.9(5) . . ?
N4 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O2 C1 O1 -8.9(4) . . . . ?
Ni1 O2 C1 C2 169.71(17) . . . . ?
Ni1 O1 C1 O2 -15.0(5) 12_565 . . . ?
Ni1 O1 C1 C2 166.40(19) 12_565 . . . ?
Ni1 O4 C13 C12 -152.9(2) 21_656 . . . ?
Ni1 N3 C7 N2 -176.5(7) 19_666 . . . ?
Ni1 N3 C8 N1 -176.56(18) 19_666 . . . ?
Ni1 N4 C18 C19 -180.0(4) . . . . ?
Ni1 N4 C21 C20 179.0(4) . . . . ?
O2 C1 C2 C3 178.2(3) . . . . ?
O2 C1 C2 C17 -4.9(4) . . . . ?
O1 C1 C2 C3 -3.1(4) . . . . ?
O1 C1 C2 C17 173.9(3) . . . . ?
N1 N2 C7 N3 -3.0(12) . . . . ?
N1 C6 C9 C10 163.3(3) . . . . ?
N1 C6 C9 C15 1.0(5) . . . . ?
N2 N1 C6 C5 171.3(6) . . . . ?
N2 N1 C6 C9 -61.4(6) . . . . ?
N2 N1 C8 N3 -15.9(6) . . . . ?
N4 C18 C19 C22 -0.3(9) . . . . ?
C22 C22 C19 C18 179.5(5) 17_655 . . . ?
C22 C22 C20 C21 179.8(5) 17_655 . . . ?
C22 C20 C21 N4 1.8(8) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C1 C2 C17 C16 -176.3(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C2 C17 C16 0.7(5) . . . . ?
C3 C4 C5 C6 -173.6(3) . . . . ?
C3 C4 C5 C16 1.0(5) . . . . ?
C4 C5 C6 N1 -107.3(3) . . . . ?
C4 C5 C6 C9 127.3(3) . . . . ?
C4 C5 C16 C17 0.4(5) . . . . ?
C5 C6 C9 C10 -69.7(4) . . . . ?
C5 C6 C9 C15 128.0(5) . . . . ?
C5 C16 C17 C2 -1.3(6) . . . . ?
C6 N1 N2 C7 170.4(7) . . . . ?
C6 N1 C8 N3 -170.3(3) . . . . ?
C6 C5 C16 C17 174.9(3) . . . . ?
C6 C9 C10 C11 -179.2(3) . . . . ?
C6 C9 C15 C14 176.1(6) . . . . ?
C7 N3 C8 N1 13.3(6) . . . . ?
C8 N1 N2 C7 11.0(10) . . . . ?
C8 N1 C6 C5 -35.8(4) . . . . ?
C8 N1 C6 C9 91.5(4) . . . . ?
C8 N3 C7 N2 -6.0(10) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C9 C15 C14 13.9(9) . . . . ?
C10 C11 C12 C13 174.4(3) . . . . ?
C10 C11 C12 C14 16.2(6) . . . . ?
C11 C12 C13 O4 -5.2(5) . . . . ?
C11 C12 C13 O3 -170.9(6) . . . . ?
C11 C12 C14 C15 -18.3(9) . . . . ?
C12 C14 C15 C9 3.5(11) . . . . ?
C13 C12 C14 C15 -177.7(6) . . . . ?
C14 C12 C13 O3 -12.8(7) . . . . ?
C15 C9 C10 C11 -17.0(6) . . . . ?
C16 C5 C6 N1 78.2(4) . . . . ?
C16 C5 C6 C9 -47.2(4) . . . . ?
C17 C2 C3 C4 0.7(5) . . . . ?
C18 N4 C21 C20 -3.8(7) . . . . ?
C19 C22 C20 C21 1.0(7) . . . . ?
C20 C22 C19 C18 -1.8(8) . . . . ?
C21 N4 C18 C19 3.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
