#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4510736
loop_
_publ_author_name
'Cholewa, Piotr P.'
'Beavers, Christine M.'
'Teat, Simon J.'
'Dalgarno, Scott J.'
_publ_section_title
;
 Molecular Paneling in the Rational Design of Calixarene Coordination
 Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2703
_journal_paper_doi               10.1021/cg400125x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C106 H132 Co N6 O16'
_chemical_formula_weight         1805.11
_chemical_name_common            9
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.021(4)
_cell_angle_beta                 95.356(4)
_cell_angle_gamma                99.979(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9816(18)
_cell_length_b                   13.578(2)
_cell_length_c                   27.769(4)
_cell_measurement_reflns_used    1499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.37
_cell_measurement_theta_min      2.20
_cell_volume                     4787.7(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1409
_diffrn_reflns_av_sigmaI/netI    0.1668
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36329
_diffrn_reflns_theta_full        20.95
_diffrn_reflns_theta_max         20.95
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Pale-Pink
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         10021
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1005P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                5160
_reflns_number_total             10021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400125x_si_004.cif
_cod_data_source_block           9
_cod_original_cell_volume        4787.7(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.60462(8) 0.50295(7) 0.56075(4) 0.0212(3) Uani 1 1 d .
O1 O 0.8270(4) 0.6230(4) 0.84541(19) 0.0330(14) Uani 1 1 d .
O2 O 1.0019(4) 0.8486(4) 0.87098(19) 0.0382(15) Uani 1 1 d .
O3 O 0.8301(5) 0.7969(4) 0.9471(2) 0.0444(16) Uani 1 1 d .
O4 O 0.6915(4) 0.5462(4) 0.92407(19) 0.0358(15) Uani 1 1 d .
O5 O 0.5916(4) 0.4831(4) 0.63659(17) 0.0265(13) Uani 1 1 d .
O6 O 0.7472(4) 0.5449(3) 0.61474(18) 0.0251(13) Uani 1 1 d .
O7 O 0.8727(4) 0.5933(4) 0.29907(19) 0.0404(15) Uani 1 1 d .
O8 O 0.7439(4) 0.6967(4) 0.2139(2) 0.0380(15) Uani 1 1 d .
O9 O 0.9471(4) 0.8476(4) 0.2561(2) 0.0390(15) Uani 1 1 d .
O10 O 1.0946(4) 0.7410(4) 0.32266(19) 0.0320(14) Uani 1 1 d .
O11 O 0.6991(4) 0.5286(3) 0.50458(18) 0.0244(13) Uani 1 1 d U
O12 O 0.5530(4) 0.5409(3) 0.45788(17) 0.0246(13) Uani 1 1 d U
O13 O 0.9274(5) 0.8157(4) 0.5560(2) 0.0492(17) Uani 1 1 d .
O14 O 0.6955(5) 0.0555(4) 0.4246(2) 0.0543(18) Uani 1 1 d .
O15 O 0.4567(6) 0.2290(6) 0.9219(3) 0.083(2) Uani 1 1 d .
O48 O 0.5984(6) 1.1372(5) 0.2375(3) 0.082(2) Uani 1 1 d .
N1 N 0.5898(5) 0.6562(4) 0.5660(2) 0.0235(8) Uani 1 1 d .
N2 N 0.6157(5) 1.3491(4) 0.5534(2) 0.0208(16) Uani 1 1 d .
N3 N 0.7551(5) -0.0896(5) 0.4084(2) 0.0317(17) Uani 1 1 d .
N4 N 0.5002(7) 0.1140(7) 0.8683(3) 0.072(3) Uani 1 1 d .
N5 N 0.5361(7) 1.2388(6) 0.2939(3) 0.056(2) Uani 1 1 d .
N6 N 1.0480(6) 0.7120(6) 0.5702(3) 0.044(2) Uani 1 1 d .
C1 C 0.7025(7) 0.5249(6) 0.7849(3) 0.030(2) Uani 1 1 d .
C2 C 0.6708(6) 0.5011(5) 0.7359(3) 0.028(2) Uani 1 1 d .
H2 H 0.6098 0.4518 0.7265 0.034 Uiso 1 1 calc R
C3 C 0.7259(6) 0.5476(6) 0.7001(3) 0.025(2) Uani 1 1 d .
C4 C 0.8128(6) 0.6216(6) 0.7140(3) 0.026(2) Uani 1 1 d .
H4 H 0.8502 0.6536 0.6896 0.031 Uiso 1 1 calc R
C5 C 0.8468(6) 0.6505(6) 0.7619(3) 0.029(2) Uani 1 1 d .
C6 C 0.7934(7) 0.5978(6) 0.7970(3) 0.030(2) Uani 1 1 d .
C7 C 0.9321(6) 0.7401(6) 0.7785(3) 0.034(2) Uani 1 1 d .
H7A H 0.9806 0.7216 0.8047 0.041 Uiso 1 1 calc R
H7B H 0.9732 0.7598 0.7511 0.041 Uiso 1 1 calc R
C8 C 0.8850(7) 0.8277(6) 0.7966(3) 0.033(2) Uani 1 1 d .
C9 C 0.8055(7) 0.8616(6) 0.7688(3) 0.038(2) Uani 1 1 d .
H9 H 0.7848 0.8322 0.7368 0.046 Uiso 1 1 calc R
C10 C 0.7557(7) 0.9355(7) 0.7854(4) 0.041(2) Uani 1 1 d .
H10 H 0.7014 0.9567 0.7654 0.050 Uiso 1 1 calc R
C11 C 0.7861(8) 0.9786(6) 0.8319(4) 0.045(3) Uani 1 1 d .
H11 H 0.7525 1.0305 0.8437 0.054 Uiso 1 1 calc R
C12 C 0.8657(7) 0.9473(6) 0.8622(3) 0.039(2) Uani 1 1 d .
C13 C 0.9171(7) 0.8751(6) 0.8432(3) 0.034(2) Uani 1 1 d .
C14 C 0.8907(7) 0.9919(6) 0.9149(3) 0.048(3) Uani 1 1 d .
H14A H 0.9506 0.9653 0.9308 0.057 Uiso 1 1 calc R
H14B H 0.9107 1.0657 0.9154 0.057 Uiso 1 1 calc R
C15 C 0.7954(8) 0.9645(8) 0.9416(3) 0.052(3) Uani 1 1 d .
C16 C 0.7293(9) 1.0313(8) 0.9520(4) 0.064(3) Uani 1 1 d .
H16 H 0.7509 1.1003 0.9472 0.076 Uiso 1 1 calc R
C17 C 0.6350(9) 1.0010(8) 0.9687(4) 0.067(3) Uani 1 1 d .
H17 H 0.5916 1.0482 0.9759 0.080 Uiso 1 1 calc R
C18 C 0.6025(8) 0.8996(8) 0.9752(3) 0.062(3) Uani 1 1 d .
H18 H 0.5353 0.8780 0.9858 0.075 Uiso 1 1 calc R
C19 C 0.6655(8) 0.8298(7) 0.9667(3) 0.044(2) Uani 1 1 d .
C20 C 0.7634(8) 0.8653(7) 0.9529(3) 0.043(2) Uani 1 1 d .
C21 C 0.6238(7) 0.7177(7) 0.9685(3) 0.044(2) Uani 1 1 d .
H21A H 0.6812 0.6842 0.9817 0.053 Uiso 1 1 calc R
H21B H 0.5673 0.7079 0.9903 0.053 Uiso 1 1 calc R
C22 C 0.5812(7) 0.6710(7) 0.9183(3) 0.038(2) Uani 1 1 d .
C23 C 0.5032(7) 0.7087(7) 0.8918(4) 0.045(3) Uani 1 1 d .
H23 H 0.4740 0.7612 0.9062 0.054 Uiso 1 1 calc R
C24 C 0.4665(7) 0.6718(7) 0.8447(3) 0.044(2) Uani 1 1 d .
H24 H 0.4114 0.6970 0.8272 0.052 Uiso 1 1 calc R
C25 C 0.5121(7) 0.5975(7) 0.8238(3) 0.041(2) Uani 1 1 d .
H25 H 0.4906 0.5744 0.7909 0.049 Uiso 1 1 calc R
C26 C 0.5873(7) 0.5565(6) 0.8493(3) 0.034(2) Uani 1 1 d .
C27 C 0.6175(6) 0.5902(6) 0.8967(3) 0.028(2) Uani 1 1 d .
C28 C 0.6380(6) 0.4791(6) 0.8237(3) 0.035(2) Uani 1 1 d .
H28A H 0.5827 0.4237 0.8086 0.042 Uiso 1 1 calc R
H28B H 0.6841 0.4508 0.8476 0.042 Uiso 1 1 calc R
C29 C 0.6874(8) 0.5238(6) 0.6474(3) 0.028(2) Uani 1 1 d .
C30 C 0.8977(7) 0.5577(7) 0.8635(3) 0.049(3) Uani 1 1 d D
H30A H 0.9519 0.5532 0.8410 0.059 Uiso 1 1 calc R
H30B H 0.8579 0.4895 0.8661 0.059 Uiso 1 1 calc R
C31 C 0.9479(7) 0.6017(8) 0.9118(4) 0.071(3) Uani 1 1 d D
H31A H 0.8937 0.6034 0.9345 0.085 Uiso 1 1 calc R
H31B H 0.9843 0.6713 0.9092 0.085 Uiso 1 1 calc R
C32 C 1.0291(8) 0.5364(8) 0.9315(4) 0.090(4) Uani 1 1 d D
H32A H 0.9914 0.4714 0.9395 0.135 Uiso 1 1 calc R
H32B H 1.0710 0.5710 0.9606 0.135 Uiso 1 1 calc R
H32C H 1.0757 0.5260 0.9066 0.135 Uiso 1 1 calc R
C33 C 1.0983(7) 0.9101(8) 0.8624(4) 0.066(3) Uani 1 1 d .
H33A H 1.0924 0.9817 0.8664 0.079 Uiso 1 1 calc R
H33B H 1.1143 0.8956 0.8289 0.079 Uiso 1 1 calc R
C34 C 1.1862(12) 0.8882(12) 0.8986(6) 0.126(6) Uani 1 1 d D
H34A H 1.2481 0.9429 0.9011 0.152 Uiso 1 1 calc R
H34B H 1.1619 0.8799 0.9311 0.152 Uiso 1 1 calc R
C35 C 1.2107(12) 0.7985(14) 0.8793(6) 0.157(7) Uani 1 1 d D
H35A H 1.1466 0.7476 0.8736 0.235 Uiso 1 1 calc R
H35B H 1.2618 0.7752 0.9022 0.235 Uiso 1 1 calc R
H35C H 1.2408 0.8101 0.8486 0.235 Uiso 1 1 calc R
C36 C 0.9250(8) 0.8130(8) 0.9833(3) 0.067(3) Uani 1 1 d .
H36A H 0.9844 0.7929 0.9676 0.081 Uiso 1 1 calc R
H36B H 0.9445 0.8854 0.9935 0.081 Uiso 1 1 calc R
C37 C 0.9089(9) 0.7558(9) 1.0269(4) 0.088(4) Uani 1 1 d .
H37A H 0.9784 0.7507 1.0436 0.106 Uiso 1 1 calc R
H37B H 0.8717 0.6870 1.0164 0.106 Uiso 1 1 calc R
C38 C 0.8428(10) 0.8054(9) 1.0645(4) 0.106(4) Uani 1 1 d .
H38A H 0.8703 0.8775 1.0697 0.159 Uiso 1 1 calc R
H38B H 0.8491 0.7742 1.0955 0.159 Uiso 1 1 calc R
H38C H 0.7687 0.7948 1.0515 0.159 Uiso 1 1 calc R
C39 C 0.6414(7) 0.4645(6) 0.9499(3) 0.043(2) Uani 1 1 d D
H39A H 0.5886 0.4178 0.9277 0.052 Uiso 1 1 calc R
H39B H 0.6056 0.4903 0.9765 0.052 Uiso 1 1 calc R
C40 C 0.7274(7) 0.4116(7) 0.9698(3) 0.060(3) Uani 1 1 d D
H40A H 0.7630 0.3877 0.9426 0.072 Uiso 1 1 calc R
H40B H 0.7802 0.4600 0.9912 0.072 Uiso 1 1 calc R
C41 C 0.6872(8) 0.3245(8) 0.9978(4) 0.084(4) Uani 1 1 d D
H41A H 0.6546 0.3482 1.0256 0.126 Uiso 1 1 calc R
H41B H 0.7457 0.2920 1.0093 0.126 Uiso 1 1 calc R
H41C H 0.6348 0.2764 0.9768 0.126 Uiso 1 1 calc R
C42 C 0.8210(7) 0.5723(5) 0.4258(3) 0.028(2) Uani 1 1 d .
H42 H 0.8577 0.5731 0.4571 0.034 Uiso 1 1 calc R
C43 C 0.7131(7) 0.5562(5) 0.4212(3) 0.026(2) Uani 1 1 d .
C44 C 0.6589(6) 0.5566(5) 0.3755(3) 0.028(2) Uani 1 1 d .
H44 H 0.5843 0.5485 0.3724 0.034 Uiso 1 1 calc R
C45 C 0.7126(7) 0.5688(5) 0.3342(3) 0.028(2) Uani 1 1 d .
C46 C 0.8222(7) 0.5812(6) 0.3407(3) 0.030(2) Uani 1 1 d .
C47 C 0.6509(6) 0.5749(6) 0.2856(3) 0.035(2) Uani 1 1 d .
H47A H 0.5824 0.5288 0.2836 0.042 Uiso 1 1 calc R
H47B H 0.6901 0.5535 0.2592 0.042 Uiso 1 1 calc R
C48 C 0.6323(6) 0.6811(6) 0.2789(3) 0.033(2) Uani 1 1 d .
C49 C 0.5660(6) 0.7239(7) 0.3069(3) 0.032(2) Uani 1 1 d .
H49 H 0.5258 0.6840 0.3280 0.038 Uiso 1 1 calc R
C50 C 0.5577(6) 0.8234(7) 0.3044(3) 0.039(2) Uani 1 1 d .
H50 H 0.5100 0.8509 0.3228 0.047 Uiso 1 1 calc R
C51 C 0.6202(6) 0.8847(6) 0.2745(3) 0.041(2) Uani 1 1 d .
H51 H 0.6162 0.9538 0.2737 0.049 Uiso 1 1 calc R
C52 C 0.6867(6) 0.8443(7) 0.2466(3) 0.037(2) Uani 1 1 d .
C53 C 0.6882(6) 0.7415(7) 0.2457(3) 0.029(2) Uani 1 1 d .
C54 C 0.7607(7) 0.9152(6) 0.2190(3) 0.043(3) Uani 1 1 d .
H54A H 0.7204 0.9594 0.2009 0.052 Uiso 1 1 calc R
H54B H 0.7926 0.8758 0.1954 0.052 Uiso 1 1 calc R
C55 C 0.8481(7) 0.9793(7) 0.2544(3) 0.036(2) Uani 1 1 d .
C56 C 0.8335(7) 1.0735(7) 0.2715(3) 0.042(3) Uani 1 1 d .
H56 H 0.7728 1.0992 0.2601 0.051 Uiso 1 1 calc R
C57 C 0.9086(9) 1.1288(7) 0.3053(3) 0.044(3) Uani 1 1 d .
H57 H 0.8990 1.1931 0.3172 0.053 Uiso 1 1 calc R
C58 C 0.9966(8) 1.0934(7) 0.3222(3) 0.043(2) Uani 1 1 d .
H58 H 1.0474 1.1332 0.3454 0.051 Uiso 1 1 calc R
C59 C 1.0117(7) 0.9993(7) 0.3055(3) 0.035(2) Uani 1 1 d .
C60 C 0.9362(7) 0.9427(7) 0.2717(3) 0.030(2) Uani 1 1 d .
C61 C 1.1067(6) 0.9571(6) 0.3250(3) 0.041(2) Uani 1 1 d .
H61A H 1.1657 1.0130 0.3355 0.049 Uiso 1 1 calc R
H61B H 1.1287 0.9153 0.2989 0.049 Uiso 1 1 calc R
C62 C 1.0822(6) 0.8928(6) 0.3685(3) 0.033(2) Uani 1 1 d .
C63 C 1.0646(6) 0.9415(6) 0.4124(3) 0.034(2) Uani 1 1 d .
H63 H 1.0740 1.0126 0.4159 0.041 Uiso 1 1 calc R
C64 C 1.0338(6) 0.8858(6) 0.4500(3) 0.033(2) Uani 1 1 d .
H64 H 1.0266 0.9181 0.4804 0.040 Uiso 1 1 calc R
C65 C 1.0127(6) 0.7806(6) 0.4435(3) 0.033(2) Uani 1 1 d .
H65 H 0.9866 0.7427 0.4689 0.039 Uiso 1 1 calc R
C66 C 1.0290(6) 0.7318(6) 0.4013(3) 0.026(2) Uani 1 1 d .
C67 C 1.0700(6) 0.7890(6) 0.3645(3) 0.028(2) Uani 1 1 d .
C68 C 0.9969(6) 0.6194(6) 0.3951(3) 0.033(2) Uani 1 1 d .
H68A H 1.0226 0.5897 0.4247 0.039 Uiso 1 1 calc R
H68B H 1.0301 0.5934 0.3676 0.039 Uiso 1 1 calc R
C69 C 0.8788(6) 0.5877(6) 0.3858(3) 0.030(2) Uani 1 1 d .
C70 C 0.9405(8) 0.5217(8) 0.2869(3) 0.057(3) Uani 1 1 d D
H70A H 0.9473 0.4776 0.3139 0.068 Uiso 1 1 calc R
H70B H 1.0116 0.5586 0.2829 0.068 Uiso 1 1 calc R
C71 C 0.8970(11) 0.4597(10) 0.2418(5) 0.115(5) Uani 1 1 d D
H71A H 0.9539 0.4298 0.2287 0.138 Uiso 1 1 calc R
H71B H 0.8726 0.5037 0.2175 0.138 Uiso 1 1 calc R
C72 C 0.8085(10) 0.3782(10) 0.2483(6) 0.128(6) Uani 1 1 d D
H72A H 0.8334 0.3309 0.2701 0.192 Uiso 1 1 calc R
H72B H 0.7809 0.3429 0.2168 0.192 Uiso 1 1 calc R
H72C H 0.7527 0.4068 0.2623 0.192 Uiso 1 1 calc R
C73 C 0.6789(7) 0.6589(6) 0.1697(3) 0.039(2) Uani 1 1 d D
H73A H 0.6620 0.7155 0.1512 0.047 Uiso 1 1 calc R
H73B H 0.6121 0.6184 0.1773 0.047 Uiso 1 1 calc R
C74 C 0.7363(8) 0.5959(8) 0.1401(3) 0.064(3) Uani 1 1 d D
H74A H 0.7497 0.5377 0.1581 0.077 Uiso 1 1 calc R
H74B H 0.8051 0.6356 0.1345 0.077 Uiso 1 1 calc R
C75 C 0.6733(7) 0.5582(7) 0.0908(3) 0.059(3) Uani 1 1 d .
H75A H 0.6081 0.5136 0.0961 0.089 Uiso 1 1 calc R
H75B H 0.7155 0.5214 0.0714 0.089 Uiso 1 1 calc R
H75C H 0.6564 0.6155 0.0736 0.089 Uiso 1 1 calc R
C76 C 1.0013(7) 0.8436(6) 0.2136(3) 0.047(3) Uani 1 1 d D
H76A H 1.0714 0.8871 0.2194 0.056 Uiso 1 1 calc R
H76B H 0.9611 0.8681 0.1861 0.056 Uiso 1 1 calc R
C77 C 1.0134(7) 0.7369(6) 0.2016(3) 0.053(3) Uani 1 1 d D
H77A H 0.9431 0.6937 0.1953 0.063 Uiso 1 1 calc R
H77B H 1.0523 0.7121 0.2295 0.063 Uiso 1 1 calc R
C78 C 1.0727(8) 0.7314(7) 0.1571(3) 0.065(3) Uani 1 1 d .
H78A H 1.0347 0.7573 0.1298 0.097 Uiso 1 1 calc R
H78B H 1.0781 0.6615 0.1489 0.097 Uiso 1 1 calc R
H78C H 1.1433 0.7717 0.1640 0.097 Uiso 1 1 calc R
C79 C 1.1888(7) 0.6980(7) 0.3296(3) 0.047(3) Uani 1 1 d D
H79A H 1.1793 0.6351 0.3087 0.056 Uiso 1 1 calc R
H79B H 1.1990 0.6808 0.3637 0.056 Uiso 1 1 calc R
C80 C 1.2834(7) 0.7653(7) 0.3183(3) 0.061(3) Uani 1 1 d D
H80A H 1.3454 0.7344 0.3277 0.073 Uiso 1 1 calc R
H80B H 1.2909 0.8289 0.3386 0.073 Uiso 1 1 calc R
C81 C 1.2850(7) 0.7902(7) 0.2647(3) 0.049(3) Uani 1 1 d .
H81A H 1.2816 0.7283 0.2443 0.073 Uiso 1 1 calc R
H81B H 1.3500 0.8366 0.2609 0.073 Uiso 1 1 calc R
H81C H 1.2243 0.8213 0.2549 0.073 Uiso 1 1 calc R
C82 C 0.4990(6) 0.6883(5) 0.5638(3) 0.0235(8) Uani 1 1 d .
H82 H 0.4365 0.6398 0.5626 0.028 Uiso 1 1 calc R
C83 C 0.4892(6) 0.7883(5) 0.5629(3) 0.0235(8) Uani 1 1 d .
H83 H 0.4218 0.8068 0.5614 0.028 Uiso 1 1 calc R
C84 C 0.5789(6) 0.8607(5) 0.5643(3) 0.0235(8) Uani 1 1 d .
C85 C 0.6749(6) 0.8262(5) 0.5668(3) 0.0235(8) Uani 1 1 d .
H85 H 0.7388 0.8728 0.5678 0.028 Uiso 1 1 calc R
C86 C 0.6772(6) 0.7264(5) 0.5678(3) 0.0235(8) Uani 1 1 d .
H86 H 0.7435 0.7054 0.5698 0.028 Uiso 1 1 calc R
C87 C 0.5688(6) 0.9663(6) 0.5617(3) 0.026(2) Uani 1 1 d .
H87 H 0.5016 0.9825 0.5655 0.032 Uiso 1 1 calc R
C88 C 0.6450(7) 1.0417(6) 0.5545(3) 0.032(2) Uani 1 1 d .
H88 H 0.7125 1.0268 0.5501 0.039 Uiso 1 1 calc R
C89 C 0.6309(7) 1.1460(6) 0.5528(3) 0.028(2) Uani 1 1 d .
C90 C 0.5431(6) 1.1811(6) 0.5670(3) 0.030(2) Uani 1 1 d .
H90 H 0.4862 1.1359 0.5772 0.036 Uiso 1 1 calc R
C91 C 0.5389(6) 1.2814(6) 0.5663(3) 0.025(2) Uani 1 1 d .
H91 H 0.4775 1.3033 0.5755 0.030 Uiso 1 1 calc R
C92 C 0.7001(6) 1.3170(6) 0.5398(3) 0.025(2) Uani 1 1 d .
H92 H 0.7555 1.3646 0.5300 0.030 Uiso 1 1 calc R
C93 C 0.7114(6) 1.2177(6) 0.5392(3) 0.026(2) Uani 1 1 d .
H93 H 0.7737 1.1984 0.5296 0.031 Uiso 1 1 calc R
C94 C 0.5297(9) 1.1872(9) 0.2513(5) 0.077(4) Uani 1 1 d .
H94 H 0.4691 1.1874 0.2293 0.092 Uiso 1 1 calc R
C95 C 0.6268(9) 1.2415(10) 0.3276(4) 0.105(5) Uani 1 1 d .
H95A H 0.6202 1.2817 0.3571 0.157 Uiso 1 1 calc R
H95B H 0.6898 1.2716 0.3131 0.157 Uiso 1 1 calc R
H95C H 0.6326 1.1732 0.3356 0.157 Uiso 1 1 calc R
C96 C 0.4477(7) 1.2859(7) 0.3028(3) 0.049(3) Uani 1 1 d .
H96A H 0.4606 1.3213 0.3351 0.073 Uiso 1 1 calc R
H96B H 0.3840 1.2347 0.3012 0.073 Uiso 1 1 calc R
H96C H 0.4385 1.3338 0.2783 0.073 Uiso 1 1 calc R
C97 C 1.0199(9) 0.8026(7) 0.5653(3) 0.049(3) Uani 1 1 d .
H97 H 1.0740 0.8601 0.5693 0.059 Uiso 1 1 calc R
C98 C 0.9697(7) 0.6231(6) 0.5656(4) 0.066(3) Uani 1 1 d .
H98A H 1.0036 0.5647 0.5701 0.099 Uiso 1 1 calc R
H98B H 0.9308 0.6164 0.5332 0.099 Uiso 1 1 calc R
H98C H 0.9210 0.6272 0.5902 0.099 Uiso 1 1 calc R
C99 C 1.1557(7) 0.7042(7) 0.5815(3) 0.055(3) Uani 1 1 d .
H99A H 1.1615 0.6335 0.5837 0.083 Uiso 1 1 calc R
H99B H 1.1827 0.7413 0.6127 0.083 Uiso 1 1 calc R
H99C H 1.1969 0.7324 0.5561 0.083 Uiso 1 1 calc R
C100 C 0.7476(7) -0.1231(6) 0.4571(3) 0.046(3) Uani 1 1 d .
H10A H 0.8184 -0.1159 0.4742 0.068 Uiso 1 1 calc R
H10B H 0.7133 -0.1936 0.4551 0.068 Uiso 1 1 calc R
H10C H 0.7062 -0.0823 0.4747 0.068 Uiso 1 1 calc R
C101 C 0.7935(7) -0.1547(6) 0.3741(3) 0.043(2) Uani 1 1 d .
H10D H 0.8077 -0.2147 0.3898 0.065 Uiso 1 1 calc R
H10E H 0.8585 -0.1192 0.3631 0.065 Uiso 1 1 calc R
H10F H 0.7404 -0.1744 0.3462 0.065 Uiso 1 1 calc R
C102 C 0.7291(7) -0.0026(7) 0.3974(3) 0.039(2) Uani 1 1 d .
H102 H 0.7374 0.0165 0.3654 0.047 Uiso 1 1 calc R
C103 C 0.4528(9) 0.1417(10) 0.9051(4) 0.074(3) Uani 1 1 d .
H103 H 0.4116 0.0900 0.9203 0.089 Uiso 1 1 calc R
C104 C 0.5677(9) 0.1851(10) 0.8443(4) 0.097(4) Uani 1 1 d .
H10G H 0.5960 0.1504 0.8181 0.145 Uiso 1 1 calc R
H10H H 0.6257 0.2198 0.8675 0.145 Uiso 1 1 calc R
H10I H 0.5278 0.2340 0.8307 0.145 Uiso 1 1 calc R
C105 C 0.4905(9) 0.0083(9) 0.8523(5) 0.112(5) Uani 1 1 d .
H10J H 0.5316 0.0021 0.8247 0.168 Uiso 1 1 calc R
H10K H 0.4164 -0.0201 0.8423 0.168 Uiso 1 1 calc R
H10L H 0.5169 -0.0280 0.8790 0.168 Uiso 1 1 calc R
C110 C 0.6506(7) 0.5413(5) 0.4646(3) 0.0230(18) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 Co1 O11 117.2(2) 2_666 .
O12 Co1 N1 91.6(2) 2_666 .
O11 Co1 N1 90.6(2) . .
O12 Co1 N2 86.9(2) 2_666 1_545
O11 Co1 N2 89.0(2) . 1_545
N1 Co1 N2 178.1(2) . 1_545
O12 Co1 O5 93.2(2) 2_666 .
O11 Co1 O5 149.1(2) . .
N1 Co1 O5 94.5(2) . .
N2 Co1 O5 86.8(2) 1_545 .
O12 Co1 O6 152.98(19) 2_666 .
O11 Co1 O6 89.8(2) . .
N1 Co1 O6 87.2(2) . .
N2 Co1 O6 94.7(2) 1_545 .
O5 Co1 O6 60.07(19) . .
C6 O1 C30 110.4(6) . .
C13 O2 C33 110.9(6) . .
C20 O3 C36 114.4(7) . .
C27 O4 C39 111.7(6) . .
C29 O5 Co1 91.0(4) . .
C29 O6 Co1 87.4(5) . .
C46 O7 C70 118.0(6) . .
C53 O8 C73 111.0(6) . .
C60 O9 C76 114.1(6) . .
C67 O10 C79 114.0(6) . .
C110 O11 Co1 114.6(5) . .
C110 O12 Co1 162.7(5) . 2_666
C82 N1 C86 116.7(6) . .
C82 N1 Co1 124.4(5) . .
C86 N1 Co1 118.7(5) . .
C91 N2 C92 117.4(6) . .
C91 N2 Co1 119.4(5) . 1_565
C92 N2 Co1 123.0(5) . 1_565
C102 N3 C101 123.1(7) . .
C102 N3 C100 120.3(7) . .
C101 N3 C100 116.6(7) . .
C103 N4 C104 121.4(11) . .
C103 N4 C105 121.0(11) . .
C104 N4 C105 117.5(10) . .
C94 N5 C95 118.8(9) . .
C94 N5 C96 116.3(9) . .
C95 N5 C96 124.9(9) . .
C97 N6 C99 120.5(8) . .
C97 N6 C98 120.3(8) . .
C99 N6 C98 119.1(8) . .
C2 C1 C6 116.9(7) . .
C2 C1 C28 121.5(8) . .
C6 C1 C28 121.4(7) . .
C1 C2 C3 121.8(7) . .
C1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
C4 C3 C2 118.9(7) . .
C4 C3 C29 120.2(7) . .
C2 C3 C29 120.8(7) . .
C5 C4 C3 122.3(7) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 117.3(7) . .
C4 C5 C7 123.8(7) . .
C6 C5 C7 118.7(8) . .
O1 C6 C1 118.3(7) . .
O1 C6 C5 119.0(8) . .
C1 C6 C5 122.5(8) . .
C8 C7 C5 110.8(7) . .
C8 C7 H7A 109.5 . .
C5 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C9 C8 C13 117.4(8) . .
C9 C8 C7 121.3(8) . .
C13 C8 C7 121.2(8) . .
C10 C9 C8 123.0(9) . .
C10 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
C9 C10 C11 118.5(9) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C10 C11 C12 121.5(8) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C13 C12 C11 118.0(8) . .
C13 C12 C14 122.5(9) . .
C11 C12 C14 119.5(8) . .
C12 C13 O2 119.3(8) . .
C12 C13 C8 121.3(9) . .
O2 C13 C8 119.4(8) . .
C15 C14 C12 109.3(7) . .
C15 C14 H14A 109.8 . .
C12 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
C12 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
C16 C15 C20 116.6(9) . .
C16 C15 C14 123.1(9) . .
C20 C15 C14 120.0(9) . .
C17 C16 C15 121.9(10) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 119.2(9) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 121.7(9) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C20 C19 C18 116.9(9) . .
C20 C19 C21 122.1(8) . .
C18 C19 C21 120.8(9) . .
C19 C20 O3 117.4(8) . .
C19 C20 C15 123.2(9) . .
O3 C20 C15 119.3(9) . .
C22 C21 C19 110.4(7) . .
C22 C21 H21A 109.6 . .
C19 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
C19 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C27 117.2(8) . .
C23 C22 C21 119.9(9) . .
C27 C22 C21 122.9(9) . .
C22 C23 C24 121.6(9) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C25 118.4(9) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C26 C25 C24 121.5(9) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C27 118.7(8) . .
C25 C26 C28 119.0(8) . .
C27 C26 C28 122.2(8) . .
C26 C27 C22 122.1(8) . .
C26 C27 O4 119.5(8) . .
C22 C27 O4 118.4(8) . .
C26 C28 C1 111.2(6) . .
C26 C28 H28A 109.4 . .
C1 C28 H28A 109.4 . .
C26 C28 H28B 109.4 . .
C1 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
O6 C29 O5 120.9(7) . .
O6 C29 C3 121.3(8) . .
O5 C29 C3 117.7(7) . .
O1 C30 C31 107.4(7) . .
O1 C30 H30A 110.2 . .
C31 C30 H30A 110.2 . .
O1 C30 H30B 110.2 . .
C31 C30 H30B 110.2 . .
H30A C30 H30B 108.5 . .
C30 C31 C32 109.1(9) . .
C30 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
C30 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O2 C33 C34 108.7(9) . .
O2 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
O2 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C35 C34 C33 104.2(15) . .
C35 C34 H34A 110.9 . .
C33 C34 H34A 110.9 . .
C35 C34 H34B 110.9 . .
C33 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 O3 113.1(8) . .
C37 C36 H36A 109.0 . .
O3 C36 H36A 109.0 . .
C37 C36 H36B 109.0 . .
O3 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
C36 C37 C38 113.5(10) . .
C36 C37 H37A 108.9 . .
C38 C37 H37A 108.9 . .
C36 C37 H37B 108.9 . .
C38 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O4 C39 C40 106.5(7) . .
O4 C39 H39A 110.4 . .
C40 C39 H39A 110.4 . .
O4 C39 H39B 110.4 . .
C40 C39 H39B 110.4 . .
H39A C39 H39B 108.6 . .
C41 C40 C39 112.7(8) . .
C41 C40 H40A 109.1 . .
C39 C40 H40A 109.1 . .
C41 C40 H40B 109.1 . .
C39 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C69 122.1(8) . .
C43 C42 H42 119.0 . .
C69 C42 H42 119.0 . .
C42 C43 C44 119.2(7) . .
C42 C43 C110 122.1(8) . .
C44 C43 C110 118.6(8) . .
C43 C44 C45 121.0(8) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C46 C45 C44 117.5(7) . .
C46 C45 C47 123.2(7) . .
C44 C45 C47 119.1(8) . .
O7 C46 C69 121.0(8) . .
O7 C46 C45 115.9(7) . .
C69 C46 C45 123.0(7) . .
C45 C47 C48 111.0(7) . .
C45 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
C45 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C49 C48 C53 118.5(8) . .
C49 C48 C47 121.0(7) . .
C53 C48 C47 120.4(7) . .
C50 C49 C48 120.9(8) . .
C50 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C49 C50 C51 120.1(8) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C52 C51 C50 120.1(8) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.0(7) . .
C51 C52 C54 118.1(8) . .
C53 C52 C54 121.9(8) . .
O8 C53 C52 121.4(7) . .
O8 C53 C48 118.7(7) . .
C52 C53 C48 119.9(7) . .
C52 C54 C55 110.4(7) . .
C52 C54 H54A 109.6 . .
C55 C54 H54A 109.6 . .
C52 C54 H54B 109.6 . .
C55 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
C60 C55 C56 119.9(9) . .
C60 C55 C54 121.5(9) . .
C56 C55 C54 118.5(9) . .
C57 C56 C55 118.7(9) . .
C57 C56 H56 120.6 . .
C55 C56 H56 120.6 . .
C58 C57 C56 121.7(9) . .
C58 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C57 C58 C59 120.0(9) . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C60 C59 C58 118.8(8) . .
C60 C59 C61 120.3(8) . .
C58 C59 C61 120.9(9) . .
O9 C60 C55 119.2(8) . .
O9 C60 C59 119.9(8) . .
C55 C60 C59 120.9(9) . .
C59 C61 C62 111.3(6) . .
C59 C61 H61A 109.4 . .
C62 C61 H61A 109.4 . .
C59 C61 H61B 109.4 . .
C62 C61 H61B 109.4 . .
H61A C61 H61B 108.0 . .
C67 C62 C63 119.4(7) . .
C67 C62 C61 122.0(8) . .
C63 C62 C61 118.5(7) . .
C64 C63 C62 119.7(8) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C63 C64 C65 119.8(8) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C66 C65 C64 121.5(7) . .
C66 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
C65 C66 C67 118.6(7) . .
C65 C66 C68 118.8(7) . .
C67 C66 C68 122.5(7) . .
C62 C67 O10 119.6(7) . .
C62 C67 C66 120.6(7) . .
O10 C67 C66 119.8(7) . .
C66 C68 C69 111.7(6) . .
C66 C68 H68A 109.3 . .
C69 C68 H68A 109.3 . .
C66 C68 H68B 109.3 . .
C69 C68 H68B 109.3 . .
H68A C68 H68B 107.9 . .
C46 C69 C42 117.0(7) . .
C46 C69 C68 124.5(7) . .
C42 C69 C68 118.2(8) . .
O7 C70 C71 111.1(8) . .
O7 C70 H70A 109.4 . .
C71 C70 H70A 109.4 . .
O7 C70 H70B 109.4 . .
C71 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C70 C71 C72 113.8(12) . .
C70 C71 H71A 108.8 . .
C72 C71 H71A 108.8 . .
C70 C71 H71B 108.8 . .
C72 C71 H71B 108.8 . .
H71A C71 H71B 107.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O8 C73 C74 109.1(7) . .
O8 C73 H73A 109.9 . .
C74 C73 H73A 109.9 . .
O8 C73 H73B 109.9 . .
C74 C73 H73B 109.9 . .
H73A C73 H73B 108.3 . .
C73 C74 C75 111.6(8) . .
C73 C74 H74A 109.3 . .
C75 C74 H74A 109.3 . .
C73 C74 H74B 109.3 . .
C75 C74 H74B 109.3 . .
H74A C74 H74B 108.0 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O9 C76 C77 109.2(7) . .
O9 C76 H76A 109.8 . .
C77 C76 H76A 109.8 . .
O9 C76 H76B 109.8 . .
C77 C76 H76B 109.8 . .
H76A C76 H76B 108.3 . .
C76 C77 C78 110.0(8) . .
C76 C77 H77A 109.7 . .
C78 C77 H77A 109.7 . .
C76 C77 H77B 109.7 . .
C78 C77 H77B 109.7 . .
H77A C77 H77B 108.2 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O10 C79 C80 113.1(7) . .
O10 C79 H79A 109.0 . .
C80 C79 H79A 109.0 . .
O10 C79 H79B 109.0 . .
C80 C79 H79B 109.0 . .
H79A C79 H79B 107.8 . .
C79 C80 C81 115.4(8) . .
C79 C80 H80A 108.4 . .
C81 C80 H80A 108.4 . .
C79 C80 H80B 108.4 . .
C81 C80 H80B 108.4 . .
H80A C80 H80B 107.5 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N1 C82 C83 124.3(7) . .
N1 C82 H82 117.9 . .
C83 C82 H82 117.9 . .
C84 C83 C82 119.2(7) . .
C84 C83 H83 120.4 . .
C82 C83 H83 120.4 . .
C83 C84 C85 116.3(7) . .
C83 C84 C87 119.4(7) . .
C85 C84 C87 124.3(7) . .
C86 C85 C84 120.6(7) . .
C86 C85 H85 119.7 . .
C84 C85 H85 119.7 . .
N1 C86 C85 123.0(7) . .
N1 C86 H86 118.5 . .
C85 C86 H86 118.5 . .
C88 C87 C84 126.2(7) . .
C88 C87 H87 116.9 . .
C84 C87 H87 116.9 . .
C87 C88 C89 123.9(8) . .
C87 C88 H88 118.1 . .
C89 C88 H88 118.1 . .
C90 C89 C93 116.3(7) . .
C90 C89 C88 124.0(7) . .
C93 C89 C88 119.7(8) . .
C91 C90 C89 119.8(7) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
N2 C91 C90 123.6(7) . .
N2 C91 H91 118.2 . .
C90 C91 H91 118.2 . .
N2 C92 C93 123.1(7) . .
N2 C92 H92 118.4 . .
C93 C92 H92 118.4 . .
C92 C93 C89 119.7(7) . .
C92 C93 H93 120.1 . .
C89 C93 H93 120.1 . .
O48 C94 N5 125.5(11) . .
O48 C94 H94 117.3 . .
N5 C94 H94 117.3 . .
N5 C95 H95A 109.5 . .
N5 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N5 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N5 C96 H96A 109.5 . .
N5 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N5 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
O13 C97 N6 124.3(9) . .
O13 C97 H97 117.8 . .
N6 C97 H97 117.8 . .
N6 C98 H98A 109.5 . .
N6 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N6 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N6 C99 H99A 109.5 . .
N6 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
N6 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
N3 C100 H10A 109.5 . .
N3 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
N3 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
N3 C101 H10D 109.5 . .
N3 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N3 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
O14 C102 N3 126.3(8) . .
O14 C102 H102 116.9 . .
N3 C102 H102 116.9 . .
O15 C103 N4 126.3(11) . .
O15 C103 H103 116.9 . .
N4 C103 H103 116.9 . .
N4 C104 H10G 109.5 . .
N4 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
N4 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
N4 C105 H10J 109.5 . .
N4 C105 H10K 109.5 . .
H10J C105 H10K 109.5 . .
N4 C105 H10L 109.5 . .
H10J C105 H10L 109.5 . .
H10K C105 H10L 109.5 . .
O11 C110 O12 124.5(7) . .
O11 C110 C43 118.0(8) . .
O12 C110 C43 117.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O12 2.039(6) 2_666
Co1 O11 2.079(4) .
Co1 N1 2.121(6) .
Co1 N2 2.120(6) 1_545
Co1 O5 2.156(5) .
Co1 O6 2.242(5) .
O1 C6 1.381(9) .
O1 C30 1.457(10) .
O2 C13 1.394(9) .
O2 C33 1.426(10) .
O3 C20 1.388(10) .
O3 C36 1.493(11) .
O4 C27 1.403(9) .
O4 C39 1.445(9) .
O5 C29 1.271(9) .
O6 C29 1.260(9) .
O7 C46 1.384(9) .
O7 C70 1.467(10) .
O8 C53 1.374(9) .
O8 C73 1.440(9) .
O9 C60 1.375(9) .
O9 C76 1.431(9) .
O10 C67 1.392(9) .
O10 C79 1.445(9) .
O11 C110 1.259(9) .
O12 C110 1.262(9) .
O12 Co1 2.039(6) 2_666
O13 C97 1.249(10) .
O14 C102 1.226(9) .
O15 C103 1.242(12) .
O48 C94 1.285(11) .
N1 C82 1.324(8) .
N1 C86 1.344(9) .
N2 C91 1.322(9) .
N2 C92 1.327(9) .
N2 Co1 2.120(6) 1_565
N3 C102 1.326(10) .
N3 C101 1.445(9) .
N3 C100 1.455(9) .
N4 C103 1.312(12) .
N4 C104 1.423(13) .
N4 C105 1.460(13) .
N5 C94 1.330(14) .
N5 C95 1.427(12) .
N5 C96 1.442(10) .
N6 C97 1.352(11) .
N6 C99 1.428(10) .
N6 C98 1.429(10) .
C1 C2 1.390(10) .
C1 C6 1.404(11) .
C1 C28 1.517(10) .
C2 C3 1.392(10) .
C2 H2 0.9500 .
C3 C4 1.384(10) .
C3 C29 1.503(11) .
C4 C5 1.375(10) .
C4 H4 0.9500 .
C5 C6 1.404(10) .
C5 C7 1.516(11) .
C7 C8 1.513(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.388(11) .
C8 C13 1.408(11) .
C9 C10 1.367(11) .
C9 H9 0.9500 .
C10 C11 1.383(11) .
C10 H10 0.9500 .
C11 C12 1.408(12) .
C11 H11 0.9500 .
C12 C13 1.388(11) .
C12 C14 1.535(12) .
C14 C15 1.505(12) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.389(12) .
C15 C20 1.399(12) .
C16 C17 1.355(13) .
C16 H16 0.9500 .
C17 C18 1.396(13) .
C17 H17 0.9500 .
C18 C19 1.380(12) .
C18 H18 0.9500 .
C19 C20 1.376(12) .
C19 C21 1.529(12) .
C21 C22 1.514(11) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.382(11) .
C22 C27 1.395(11) .
C23 C24 1.384(12) .
C23 H23 0.9500 .
C24 C25 1.385(11) .
C24 H24 0.9500 .
C25 C26 1.365(11) .
C25 H25 0.9500 .
C26 C27 1.369(11) .
C26 C28 1.515(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C30 C31 1.485(11) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.569(11) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.528(18) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.402(14) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.484(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.606(14) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.508(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.495(10) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.373(10) .
C42 C69 1.402(10) .
C42 H42 0.9500 .
C43 C44 1.392(10) .
C43 C110 1.518(10) .
C44 C45 1.401(10) .
C44 H44 0.9500 .
C45 C46 1.396(11) .
C45 C47 1.518(11) .
C46 C69 1.383(11) .
C47 C48 1.520(11) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.390(10) .
C48 C53 1.431(11) .
C49 C50 1.379(10) .
C49 H49 0.9500 .
C50 C51 1.415(11) .
C50 H50 0.9500 .
C51 C52 1.375(11) .
C51 H51 0.9500 .
C52 C53 1.398(11) .
C52 C54 1.527(11) .
C54 C55 1.539(12) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C60 1.380(11) .
C55 C56 1.391(11) .
C56 C57 1.377(12) .
C56 H56 0.9500 .
C57 C58 1.368(12) .
C57 H57 0.9500 .
C58 C59 1.388(11) .
C58 H58 0.9500 .
C59 C60 1.387(11) .
C59 C61 1.516(11) .
C61 C62 1.552(10) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C67 1.389(10) .
C62 C63 1.412(11) .
C63 C64 1.371(10) .
C63 H63 0.9500 .
C64 C65 1.405(10) .
C64 H64 0.9500 .
C65 C66 1.365(10) .
C65 H65 0.9500 .
C66 C67 1.406(10) .
C66 C68 1.508(10) .
C68 C69 1.513(11) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C70 C71 1.481(12) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.483(13) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.492(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.540(12) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.507(10) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.520(11) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.468(10) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.546(11) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.386(9) .
C82 H82 0.9500 .
C83 C84 1.384(10) .
C83 H83 0.9500 .
C84 C85 1.402(10) .
C84 C87 1.468(10) .
C85 C86 1.363(9) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C88 1.332(10) .
C87 H87 0.9500 .
C88 C89 1.461(10) .
C88 H88 0.9500 .
C89 C90 1.390(10) .
C89 C93 1.394(10) .
C90 C91 1.372(10) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C93 1.380(10) .
C92 H92 0.9500 .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97 0.9500 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C102 H102 0.9500 .
C103 H103 0.9500 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 H10J 0.9800 .
C105 H10K 0.9800 .
C105 H10L 0.9800 .
